REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kby_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.518 177.584 -0.110 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 L N 1.515 122.659 121.223 -0.131 0.000 2.346 2 L HA 0.569 4.909 4.340 0.000 0.000 0.274 2 L C -0.372 176.365 176.870 -0.221 0.000 1.007 2 L CA -0.850 53.877 54.840 -0.188 0.000 0.818 2 L CB 1.831 43.780 42.059 -0.183 0.000 1.284 2 L HN 0.219 nan 8.230 nan 0.000 0.424 3 L N 1.178 122.205 121.223 -0.327 0.000 2.452 3 L HA 0.041 4.381 4.340 0.000 0.000 0.267 3 L C 1.679 178.273 176.870 -0.459 0.000 1.188 3 L CA 0.057 54.617 54.840 -0.468 0.000 0.821 3 L CB 1.585 43.159 42.059 -0.809 0.000 1.102 3 L HN 0.908 nan 8.230 nan 0.000 0.470 4 S N 1.904 117.397 115.700 -0.343 0.000 2.407 4 S HA -0.255 4.215 4.470 0.000 0.000 0.235 4 S C 1.024 175.584 174.600 -0.067 0.000 1.036 4 S CA 1.644 59.757 58.200 -0.145 0.000 1.013 4 S CB -0.561 62.636 63.200 -0.006 0.000 0.820 4 S HN 0.649 nan 8.310 nan 0.000 0.476 5 F N 0.165 120.125 119.950 0.016 0.000 2.647 5 F HA 0.627 5.154 4.527 -0.000 0.000 0.300 5 F C 1.466 177.336 175.800 0.117 0.000 1.106 5 F CA -1.050 56.981 58.000 0.052 0.000 1.313 5 F CB -0.274 38.777 39.000 0.084 0.000 1.007 5 F HN 0.159 nan 8.300 nan 0.000 0.536 6 E N 1.311 121.451 120.200 -0.100 0.000 2.086 6 E HA -0.113 4.237 4.350 0.000 0.000 0.190 6 E C 2.334 178.952 176.600 0.029 0.000 0.975 6 E CA 0.345 56.742 56.400 -0.003 0.000 0.813 6 E CB -0.011 29.548 29.700 -0.236 0.000 0.768 6 E HN 0.458 nan 8.360 nan 0.000 0.457 7 R N 1.363 121.824 120.500 -0.064 0.000 2.140 7 R HA -0.235 4.105 4.340 0.000 0.000 0.250 7 R C 2.314 178.567 176.300 -0.078 0.000 1.150 7 R CA 2.464 58.510 56.100 -0.090 0.000 0.966 7 R CB -0.309 29.943 30.300 -0.081 0.000 0.869 7 R HN 0.107 nan 8.270 nan 0.000 0.445 8 K N -1.260 119.074 120.400 -0.111 0.000 2.360 8 K HA -0.185 4.135 4.320 0.000 0.000 0.201 8 K C 1.117 177.557 176.600 -0.266 0.000 1.046 8 K CA 1.669 57.821 56.287 -0.226 0.000 0.940 8 K CB -0.203 32.084 32.500 -0.355 0.000 0.748 8 K HN 0.335 nan 8.250 nan 0.000 0.465 9 Y N 1.049 121.341 120.300 -0.012 0.000 2.509 9 Y HA 0.206 4.756 4.550 0.000 0.000 0.270 9 Y C 0.790 176.696 175.900 0.010 0.000 1.103 9 Y CA -0.253 57.851 58.100 0.007 0.000 1.278 9 Y CB 0.311 38.784 38.460 0.021 0.000 1.087 9 Y HN -0.158 nan 8.280 nan 0.000 0.542 10 R N 1.864 122.395 120.500 0.052 0.000 4.559 10 R HA 0.122 4.462 4.340 0.000 0.000 0.177 10 R C -0.348 176.041 176.300 0.148 0.000 1.875 10 R CA -0.157 55.905 56.100 -0.064 0.000 1.509 10 R CB -0.712 29.252 30.300 -0.561 0.000 1.395 10 R HN 0.073 nan 8.270 nan 0.000 0.830 11 V N -1.802 118.248 119.914 0.227 0.000 2.973 11 V HA 0.628 4.748 4.120 0.000 0.000 0.314 11 V C -2.263 173.984 176.094 0.254 0.000 1.066 11 V CA -2.822 59.594 62.300 0.193 0.000 1.021 11 V CB 1.427 33.324 31.823 0.122 0.000 1.076 11 V HN 0.130 nan 8.190 nan 0.000 0.462 12 P HA 0.609 nan 4.420 nan 0.000 0.274 12 P C 0.188 177.569 177.300 0.136 0.000 1.246 12 P CA 1.171 64.377 63.100 0.177 0.000 0.795 12 P CB 0.623 32.404 31.700 0.136 0.000 1.006 13 G N -0.794 108.079 108.800 0.121 0.000 2.619 13 G HA2 0.370 4.330 3.960 0.000 0.000 0.686 13 G HA3 0.370 4.330 3.960 0.000 0.000 0.686 13 G C 0.325 175.277 174.900 0.085 0.000 1.256 13 G CA 0.165 45.323 45.100 0.097 0.000 0.826 13 G HN 1.056 nan 8.290 nan 0.000 0.619 14 G N -1.735 107.116 108.800 0.084 0.000 2.254 14 G HA2 0.157 4.117 3.960 0.000 0.000 0.225 14 G HA3 0.157 4.117 3.960 0.000 0.000 0.225 14 G C 1.309 176.275 174.900 0.110 0.000 1.003 14 G CA 1.247 46.396 45.100 0.081 0.000 0.622 14 G HN 2.876 nan 8.290 nan 0.000 0.507 15 T N 0.027 114.661 114.554 0.134 0.000 2.937 15 T HA 0.483 4.833 4.350 0.000 0.000 0.316 15 T C 1.395 176.197 174.700 0.170 0.000 1.079 15 T CA 0.381 62.590 62.100 0.183 0.000 1.131 15 T CB 1.421 70.400 68.868 0.186 0.000 1.000 15 T HN 0.205 nan 8.240 nan 0.000 0.549 16 L N 2.587 123.949 121.223 0.233 0.000 2.221 16 L HA 0.385 4.725 4.340 0.000 0.000 0.202 16 L C 0.729 177.694 176.870 0.157 0.000 1.074 16 L CA 0.833 55.804 54.840 0.219 0.000 0.795 16 L CB -0.214 42.050 42.059 0.342 0.000 0.960 16 L HN 0.665 nan 8.230 nan 0.000 0.458 17 V N -1.534 118.459 119.914 0.132 0.000 2.876 17 V HA 0.645 4.765 4.120 0.000 0.000 0.312 17 V C 0.712 176.768 176.094 -0.063 0.000 1.085 17 V CA -0.287 61.964 62.300 -0.082 0.000 0.945 17 V CB 1.478 33.055 31.823 -0.409 0.000 1.017 17 V HN 0.414 nan 8.190 nan 0.000 0.428 18 G N 2.775 111.523 108.800 -0.085 0.000 2.148 18 G HA2 0.011 3.971 3.960 0.000 0.000 0.254 18 G HA3 0.011 3.971 3.960 0.000 0.000 0.254 18 G C 1.129 176.070 174.900 0.069 0.000 0.981 18 G CA 0.813 45.934 45.100 0.034 0.000 0.670 18 G HN 2.237 nan 8.290 nan 0.000 0.528 19 G N 1.067 109.898 108.800 0.052 0.000 2.660 19 G HA2 -0.317 3.643 3.960 0.000 0.000 0.321 19 G HA3 -0.317 3.643 3.960 0.000 0.000 0.321 19 G C 0.958 175.906 174.900 0.080 0.000 1.246 19 G CA 1.385 46.519 45.100 0.056 0.000 1.000 19 G HN 2.026 nan 8.290 nan 0.000 0.550 20 N N 1.273 120.006 118.700 0.054 0.000 2.238 20 N HA 0.219 4.959 4.740 0.000 0.000 0.222 20 N C 1.998 177.524 175.510 0.027 0.000 1.133 20 N CA 0.676 53.767 53.050 0.068 0.000 0.854 20 N CB 0.372 38.897 38.487 0.065 0.000 1.041 20 N HN 0.601 nan 8.380 nan 0.000 0.510 21 L N -0.489 120.699 121.223 -0.057 0.000 2.042 21 L HA -0.021 4.319 4.340 0.000 0.000 0.210 21 L C 0.516 177.132 176.870 -0.423 0.000 1.076 21 L CA 1.569 56.215 54.840 -0.323 0.000 0.749 21 L CB -0.114 41.628 42.059 -0.528 0.000 0.893 21 L HN 0.051 nan 8.230 nan 0.000 0.432 22 F N -2.003 118.023 119.950 0.127 0.000 2.698 22 F HA 0.169 4.696 4.527 0.000 0.000 0.304 22 F C 0.365 175.954 175.800 -0.351 0.000 1.108 22 F CA -0.821 57.181 58.000 0.003 0.000 1.263 22 F CB 0.018 38.915 39.000 -0.172 0.000 1.013 22 F HN -0.106 nan 8.300 nan 0.000 0.532 23 D N 2.518 122.977 120.400 0.099 0.000 2.498 23 D HA 0.205 4.845 4.640 0.000 0.000 0.229 23 D C -0.535 175.826 176.300 0.102 0.000 1.188 23 D CA 0.391 54.415 54.000 0.040 0.000 1.028 23 D CB -0.479 40.413 40.800 0.153 0.000 1.087 23 D HN 0.193 nan 8.370 nan 0.000 0.510 24 F N -0.057 119.725 119.950 -0.280 0.000 2.807 24 F HA 0.564 5.091 4.527 -0.000 0.000 0.316 24 F C -1.534 174.076 175.800 -0.316 0.000 1.162 24 F CA -1.576 56.337 58.000 -0.145 0.000 0.910 24 F CB 0.812 39.836 39.000 0.041 0.000 1.314 24 F HN -0.110 nan 8.300 nan 0.000 0.454 25 W N 0.896 122.386 121.300 0.316 0.000 2.647 25 W HA 0.736 5.396 4.660 -0.000 0.000 0.353 25 W C -1.335 175.348 176.519 0.274 0.000 1.080 25 W CA -1.266 56.208 57.345 0.216 0.000 1.208 25 W CB 2.158 31.741 29.460 0.205 0.000 1.396 25 W HN 0.368 nan 8.180 nan 0.000 0.573 26 V N 2.380 122.558 119.914 0.439 0.000 2.385 26 V HA 0.474 4.594 4.120 0.000 0.000 0.277 26 V C 0.660 176.957 176.094 0.338 0.000 1.012 26 V CA 0.384 62.883 62.300 0.332 0.000 0.832 26 V CB 0.532 32.498 31.823 0.239 0.000 1.028 26 V HN 0.985 nan 8.190 nan 0.000 0.436 27 G N 7.315 116.264 108.800 0.249 0.000 2.536 27 G HA2 -0.197 3.763 3.960 0.000 0.000 0.280 27 G HA3 -0.197 3.763 3.960 0.000 0.000 0.280 27 G C -1.065 173.914 174.900 0.131 0.000 1.152 27 G CA 0.431 45.631 45.100 0.167 0.000 0.970 27 G HN 0.551 nan 8.290 nan 0.000 0.549 28 P HA 0.265 nan 4.420 nan 0.000 0.234 28 P C 0.531 177.860 177.300 0.048 0.000 1.175 28 P CA 0.264 63.309 63.100 -0.090 0.000 0.801 28 P CB 0.127 31.647 31.700 -0.299 0.000 0.891 29 F N 0.715 120.803 119.950 0.229 0.000 2.529 29 F HA 0.142 4.669 4.527 0.000 0.000 0.365 29 F C 1.258 177.194 175.800 0.228 0.000 1.102 29 F CA -0.264 57.853 58.000 0.196 0.000 1.271 29 F CB -0.265 38.788 39.000 0.088 0.000 1.120 29 F HN -0.080 nan 8.300 nan 0.000 0.579 30 Y N 2.741 123.128 120.300 0.145 0.000 2.307 30 Y HA 0.542 5.092 4.550 0.000 0.000 0.324 30 Y C -0.604 175.112 175.900 -0.308 0.000 1.238 30 Y CA -1.201 56.685 58.100 -0.356 0.000 1.280 30 Y CB 1.063 39.300 38.460 -0.372 0.000 1.248 30 Y HN 0.258 nan 8.280 nan 0.000 0.508 31 V N 6.519 125.546 119.914 -1.478 0.000 2.380 31 V HA 0.418 4.538 4.120 0.000 0.000 0.268 31 V C 0.478 175.842 176.094 -1.217 0.000 1.008 31 V CA -0.294 61.358 62.300 -1.082 0.000 0.823 31 V CB 0.340 31.573 31.823 -0.984 0.000 1.053 31 V HN 1.061 nan 8.190 nan 0.000 0.446 32 G N 1.147 109.456 108.800 -0.819 0.000 2.510 32 G HA2 0.306 4.266 3.960 0.000 0.000 0.280 32 G HA3 0.306 4.266 3.960 0.000 0.000 0.280 32 G C 0.488 175.177 174.900 -0.353 0.000 1.386 32 G CA -0.234 44.627 45.100 -0.397 0.000 1.047 32 G HN 0.484 nan 8.290 nan 0.000 0.527 33 F N -0.376 119.319 119.950 -0.424 0.000 2.171 33 F HA 0.009 4.536 4.527 0.000 0.000 0.300 33 F C 2.037 177.416 175.800 -0.702 0.000 1.090 33 F CA 1.284 58.776 58.000 -0.847 0.000 1.293 33 F CB -0.265 38.257 39.000 -0.796 0.000 1.013 33 F HN 0.199 nan 8.300 nan 0.000 0.486 34 F N 0.581 120.323 119.950 -0.346 0.000 2.604 34 F HA 0.136 4.663 4.527 -0.000 0.000 0.298 34 F C 2.558 178.215 175.800 -0.238 0.000 1.131 34 F CA 0.816 58.640 58.000 -0.293 0.000 1.457 34 F CB -1.284 37.698 39.000 -0.029 0.000 1.095 34 F HN 0.073 nan 8.300 nan 0.000 0.574 35 G N -0.069 108.624 108.800 -0.178 0.000 2.394 35 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 35 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 35 G C 1.794 176.594 174.900 -0.166 0.000 1.165 35 G CA 0.954 45.950 45.100 -0.174 0.000 0.784 35 G HN 0.228 nan 8.290 nan 0.000 0.535 36 V N 1.557 121.259 119.914 -0.353 0.000 2.358 36 V HA -0.082 4.038 4.120 0.000 0.000 0.246 36 V C 3.307 179.262 176.094 -0.231 0.000 1.047 36 V CA 1.876 63.993 62.300 -0.305 0.000 1.035 36 V CB -0.736 30.752 31.823 -0.559 0.000 0.658 36 V HN 0.462 nan 8.190 nan 0.000 0.452 37 A N 0.901 123.456 122.820 -0.442 0.000 1.865 37 A HA -0.278 4.042 4.320 0.000 0.000 0.217 37 A C 2.557 180.210 177.584 0.116 0.000 1.191 37 A CA 2.875 54.749 52.037 -0.270 0.000 0.623 37 A CB -1.189 17.620 19.000 -0.317 0.000 0.826 37 A HN 0.627 nan 8.150 nan 0.000 0.444 38 T N -3.202 111.478 114.554 0.209 0.000 2.788 38 T HA -0.190 4.160 4.350 0.000 0.000 0.268 38 T C 1.723 176.561 174.700 0.230 0.000 1.044 38 T CA 1.675 63.963 62.100 0.314 0.000 1.139 38 T CB -0.530 68.565 68.868 0.378 0.000 0.867 38 T HN 0.327 nan 8.240 nan 0.000 0.454 39 F N 1.439 121.413 119.950 0.040 0.000 2.095 39 F HA 0.030 4.557 4.527 0.000 0.000 0.298 39 F C 1.838 177.634 175.800 -0.006 0.000 1.104 39 F CA 0.898 58.899 58.000 0.002 0.000 1.232 39 F CB -0.849 38.134 39.000 -0.029 0.000 0.987 39 F HN 0.228 nan 8.300 nan 0.000 0.475 40 F N 0.168 120.004 119.950 -0.190 0.000 2.069 40 F HA -0.235 4.292 4.527 0.000 0.000 0.298 40 F C 1.958 177.541 175.800 -0.362 0.000 1.113 40 F CA 1.782 59.566 58.000 -0.360 0.000 1.214 40 F CB -1.239 37.504 39.000 -0.427 0.000 0.978 40 F HN -0.036 nan 8.300 nan 0.000 0.474 41 F N 0.690 120.344 119.950 -0.494 0.000 2.171 41 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 41 F C 2.603 178.119 175.800 -0.472 0.000 1.090 41 F CA 1.264 58.922 58.000 -0.569 0.000 1.293 41 F CB -1.491 37.325 39.000 -0.308 0.000 1.013 41 F HN 0.120 nan 8.300 nan 0.000 0.486 42 A N -0.248 122.464 122.820 -0.180 0.000 1.897 42 A HA 0.071 4.391 4.320 0.000 0.000 0.215 42 A C 2.428 179.824 177.584 -0.313 0.000 1.181 42 A CA 1.408 53.311 52.037 -0.223 0.000 0.620 42 A CB -1.256 17.657 19.000 -0.145 0.000 0.821 42 A HN 0.268 nan 8.150 nan 0.000 0.443 43 A N -0.228 122.304 122.820 -0.480 0.000 1.865 43 A HA -0.095 4.225 4.320 0.000 0.000 0.217 43 A C 2.138 179.524 177.584 -0.331 0.000 1.191 43 A CA 1.839 53.593 52.037 -0.471 0.000 0.623 43 A CB -0.802 17.788 19.000 -0.684 0.000 0.826 43 A HN 0.619 nan 8.150 nan 0.000 0.444 44 L N 0.125 121.112 121.223 -0.393 0.000 1.990 44 L HA -0.117 4.223 4.340 0.000 0.000 0.213 44 L C 2.493 179.226 176.870 -0.228 0.000 1.072 44 L CA 2.532 57.176 54.840 -0.328 0.000 0.755 44 L CB -1.125 40.639 42.059 -0.491 0.000 0.889 44 L HN 0.343 nan 8.230 nan 0.000 0.432 45 G N -0.831 107.823 108.800 -0.244 0.000 2.432 45 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 45 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 45 G C 1.614 176.425 174.900 -0.149 0.000 1.135 45 G CA 1.103 46.081 45.100 -0.204 0.000 0.767 45 G HN 0.497 nan 8.290 nan 0.000 0.550 46 I N 0.162 120.645 120.570 -0.145 0.000 2.500 46 I HA -0.001 4.169 4.170 0.000 0.000 0.252 46 I C 2.518 178.620 176.117 -0.025 0.000 1.142 46 I CA 0.339 61.589 61.300 -0.084 0.000 1.451 46 I CB -0.068 37.876 38.000 -0.093 0.000 1.093 46 I HN 0.148 nan 8.210 nan 0.000 0.430 47 I N 0.588 121.128 120.570 -0.050 0.000 2.163 47 I HA -0.295 3.875 4.170 0.000 0.000 0.240 47 I C 2.441 178.608 176.117 0.083 0.000 1.081 47 I CA 1.512 62.813 61.300 0.003 0.000 1.353 47 I CB -0.290 37.675 38.000 -0.058 0.000 1.054 47 I HN 0.160 nan 8.210 nan 0.000 0.407 48 L N 0.406 121.662 121.223 0.054 0.000 2.081 48 L HA -0.259 4.081 4.340 0.000 0.000 0.212 48 L C 2.508 179.466 176.870 0.145 0.000 1.080 48 L CA 1.518 56.447 54.840 0.147 0.000 0.754 48 L CB -0.496 41.602 42.059 0.064 0.000 0.893 48 L HN 0.287 nan 8.230 nan 0.000 0.433 49 I N -0.375 120.238 120.570 0.071 0.000 2.252 49 I HA -0.245 3.925 4.170 0.000 0.000 0.245 49 I C 2.778 178.960 176.117 0.109 0.000 1.102 49 I CA 1.031 62.367 61.300 0.060 0.000 1.385 49 I CB -0.366 37.650 38.000 0.027 0.000 1.064 49 I HN 0.195 nan 8.210 nan 0.000 0.414 50 A N 0.024 122.959 122.820 0.192 0.000 1.933 50 A HA -0.264 4.056 4.320 0.000 0.000 0.218 50 A C 2.096 179.845 177.584 0.275 0.000 1.175 50 A CA 1.346 53.591 52.037 0.346 0.000 0.628 50 A CB -1.047 18.190 19.000 0.396 0.000 0.814 50 A HN 0.648 nan 8.150 nan 0.000 0.444 51 W N 0.665 121.991 121.300 0.045 0.000 2.467 51 W HA -0.046 4.614 4.660 0.000 0.000 0.275 51 W C 2.503 178.983 176.519 -0.065 0.000 1.239 51 W CA 1.026 58.369 57.345 -0.002 0.000 1.266 51 W CB -0.393 29.067 29.460 -0.000 0.000 1.112 51 W HN 0.308 nan 8.180 nan 0.000 0.576 52 S N -0.289 115.338 115.700 -0.122 0.000 2.461 52 S HA 0.015 4.485 4.470 0.000 0.000 0.228 52 S C 1.979 176.416 174.600 -0.271 0.000 1.005 52 S CA 1.135 59.176 58.200 -0.266 0.000 0.942 52 S CB -0.472 62.655 63.200 -0.121 0.000 0.776 52 S HN 0.184 nan 8.310 nan 0.000 0.514 53 A N 1.276 123.920 122.820 -0.293 0.000 1.929 53 A HA 0.049 4.369 4.320 0.000 0.000 0.216 53 A C 2.365 179.561 177.584 -0.647 0.000 1.176 53 A CA 1.579 53.321 52.037 -0.491 0.000 0.628 53 A CB -1.053 17.503 19.000 -0.739 0.000 0.816 53 A HN 0.817 nan 8.150 nan 0.000 0.444 54 V N -1.537 118.028 119.914 -0.581 0.000 2.307 54 V HA -0.186 3.934 4.120 0.000 0.000 0.245 54 V C 2.258 178.175 176.094 -0.296 0.000 1.045 54 V CA 1.839 63.892 62.300 -0.411 0.000 1.024 54 V CB -1.259 30.494 31.823 -0.116 0.000 0.651 54 V HN 0.424 nan 8.190 nan 0.000 0.449 55 L N -0.007 121.013 121.223 -0.339 0.000 2.263 55 L HA -0.212 4.128 4.340 0.000 0.000 0.216 55 L C 2.911 179.648 176.870 -0.221 0.000 1.111 55 L CA 2.280 56.940 54.840 -0.300 0.000 0.773 55 L CB -0.648 41.154 42.059 -0.428 0.000 0.906 55 L HN 0.507 nan 8.230 nan 0.000 0.439 56 Q N -0.280 119.382 119.800 -0.231 0.000 2.250 56 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 56 Q C 1.409 177.319 176.000 -0.149 0.000 0.941 56 Q CA 0.858 56.563 55.803 -0.164 0.000 0.872 56 Q CB 0.522 29.175 28.738 -0.141 0.000 0.965 56 Q HN 0.493 nan 8.270 nan 0.000 0.480 57 G N 0.535 109.213 108.800 -0.203 0.000 2.163 57 G HA2 -0.188 3.772 3.960 0.000 0.000 0.213 57 G HA3 -0.188 3.772 3.960 0.000 0.000 0.213 57 G C 0.045 174.850 174.900 -0.159 0.000 0.991 57 G CA 0.287 45.293 45.100 -0.157 0.000 0.653 57 G HN 0.417 nan 8.290 nan 0.000 0.518 58 T N -3.192 111.218 114.554 -0.240 0.000 2.906 58 T HA 0.596 4.946 4.350 0.000 0.000 0.295 58 T C -0.249 174.286 174.700 -0.275 0.000 1.075 58 T CA -0.633 61.374 62.100 -0.155 0.000 1.005 58 T CB 2.006 70.850 68.868 -0.039 0.000 1.136 58 T HN 0.313 nan 8.240 nan 0.000 0.498 59 W N 0.664 121.988 121.300 0.040 0.000 2.407 59 W HA 0.355 5.015 4.660 0.000 0.000 0.370 59 W C 0.525 177.073 176.519 0.047 0.000 0.928 59 W CA -0.602 56.768 57.345 0.041 0.000 2.005 59 W CB 0.759 30.241 29.460 0.037 0.000 1.171 59 W HN 0.509 nan 8.180 nan 0.000 0.572 60 N N 1.475 120.312 118.700 0.227 0.000 2.419 60 N HA 0.156 4.896 4.740 0.000 0.000 0.264 60 N C -1.810 173.801 175.510 0.169 0.000 1.031 60 N CA -1.654 51.503 53.050 0.178 0.000 0.951 60 N CB 1.988 40.555 38.487 0.133 0.000 1.101 60 N HN -0.162 nan 8.380 nan 0.000 0.488 61 P HA -0.094 nan 4.420 nan 0.000 0.218 61 P C 0.841 178.252 177.300 0.186 0.000 1.148 61 P CA 1.254 64.449 63.100 0.158 0.000 0.822 61 P CB 0.392 32.174 31.700 0.136 0.000 0.784 62 Q N -1.584 118.352 119.800 0.227 0.000 2.378 62 Q HA -0.010 4.330 4.340 0.000 0.000 0.205 62 Q C 1.411 177.591 176.000 0.301 0.000 0.954 62 Q CA 0.883 56.895 55.803 0.349 0.000 0.901 62 Q CB -0.213 28.724 28.738 0.331 0.000 0.981 62 Q HN 0.287 nan 8.270 nan 0.000 0.483 63 L N -0.174 121.165 121.223 0.193 0.000 2.362 63 L HA 0.155 4.495 4.340 0.000 0.000 0.204 63 L C 1.004 177.954 176.870 0.133 0.000 1.060 63 L CA 0.402 55.331 54.840 0.149 0.000 0.827 63 L CB -0.163 41.954 42.059 0.097 0.000 1.027 63 L HN 0.065 nan 8.230 nan 0.000 0.474 64 I N -0.053 120.581 120.570 0.107 0.000 2.948 64 I HA -0.026 4.144 4.170 0.000 0.000 0.303 64 I C 0.514 176.686 176.117 0.092 0.000 1.224 64 I CA 0.756 62.098 61.300 0.070 0.000 1.442 64 I CB 0.059 38.096 38.000 0.062 0.000 1.328 64 I HN 0.180 nan 8.210 nan 0.000 0.578 65 S N 5.066 120.811 115.700 0.075 0.000 2.584 65 S HA 0.331 4.801 4.470 0.000 0.000 0.282 65 S C -1.041 173.578 174.600 0.031 0.000 1.138 65 S CA -0.748 57.476 58.200 0.039 0.000 0.987 65 S CB 0.982 64.216 63.200 0.055 0.000 1.137 65 S HN 0.282 nan 8.310 nan 0.000 0.457 66 V N 6.336 126.249 119.914 -0.003 0.000 2.348 66 V HA 0.435 4.555 4.120 0.000 0.000 0.270 66 V C -0.766 175.297 176.094 -0.052 0.000 1.037 66 V CA -0.288 62.045 62.300 0.056 0.000 0.872 66 V CB 0.070 31.976 31.823 0.139 0.000 1.002 66 V HN 0.829 nan 8.190 nan 0.000 0.464 67 Y N 7.114 127.385 120.300 -0.048 0.000 2.352 67 Y HA 0.448 4.998 4.550 0.000 0.000 0.326 67 Y C -1.643 174.005 175.900 -0.419 0.000 1.166 67 Y CA -2.293 55.683 58.100 -0.207 0.000 1.182 67 Y CB 1.289 39.659 38.460 -0.150 0.000 1.216 67 Y HN 0.432 nan 8.280 nan 0.000 0.474 68 P HA 0.101 nan 4.420 nan 0.000 0.274 68 P C -2.676 174.356 177.300 -0.446 0.000 1.256 68 P CA -1.620 60.794 63.100 -1.143 0.000 0.795 68 P CB 0.238 30.889 31.700 -1.748 0.000 1.038 69 P HA 0.020 nan 4.420 nan 0.000 0.267 69 P C -0.123 177.173 177.300 -0.008 0.000 1.200 69 P CA 0.233 63.236 63.100 -0.162 0.000 0.772 69 P CB 0.201 31.795 31.700 -0.177 0.000 0.855 70 A N 3.300 126.219 122.820 0.164 0.000 2.466 70 A HA 0.061 4.381 4.320 0.000 0.000 0.238 70 A C 1.875 179.510 177.584 0.086 0.000 1.074 70 A CA -0.312 51.786 52.037 0.101 0.000 0.774 70 A CB -0.561 18.499 19.000 0.099 0.000 1.015 70 A HN 0.641 nan 8.150 nan 0.000 0.498 71 L N 0.291 121.468 121.223 -0.076 0.000 2.089 71 L HA -0.273 4.067 4.340 0.000 0.000 0.213 71 L C 2.353 179.168 176.870 -0.092 0.000 1.079 71 L CA 1.875 56.632 54.840 -0.139 0.000 0.758 71 L CB -0.603 41.337 42.059 -0.198 0.000 0.891 71 L HN 0.809 nan 8.230 nan 0.000 0.433 72 E N -0.405 119.711 120.200 -0.140 0.000 2.114 72 E HA -0.249 4.101 4.350 0.000 0.000 0.199 72 E C 1.836 178.302 176.600 -0.222 0.000 1.008 72 E CA 1.631 57.888 56.400 -0.238 0.000 0.810 72 E CB -0.492 28.966 29.700 -0.405 0.000 0.739 72 E HN 0.519 nan 8.360 nan 0.000 0.456 73 Y N 0.076 120.362 120.300 -0.024 0.000 2.639 73 Y HA 0.025 4.575 4.550 0.000 0.000 0.297 73 Y C 1.851 177.767 175.900 0.026 0.000 1.151 73 Y CA 0.601 58.711 58.100 0.018 0.000 1.335 73 Y CB -0.659 37.832 38.460 0.051 0.000 0.994 73 Y HN 0.141 nan 8.280 nan 0.000 0.548 74 G N 0.903 109.756 108.800 0.088 0.000 2.651 74 G HA2 -0.359 3.601 3.960 0.000 0.000 0.315 74 G HA3 -0.359 3.601 3.960 0.000 0.000 0.315 74 G C 0.428 175.295 174.900 -0.055 0.000 1.258 74 G CA 0.678 45.779 45.100 0.001 0.000 1.002 74 G HN 0.299 nan 8.290 nan 0.000 0.551 75 L N 2.410 123.568 121.223 -0.109 0.000 3.062 75 L HA 0.539 4.879 4.340 0.000 0.000 0.255 75 L C 1.394 178.433 176.870 0.283 0.000 1.274 75 L CA 0.171 54.823 54.840 -0.312 0.000 1.047 75 L CB -0.140 41.663 42.059 -0.427 0.000 1.402 75 L HN 0.727 nan 8.230 nan 0.000 0.550 76 G N -0.998 108.020 108.800 0.364 0.000 2.887 76 G HA2 0.566 4.526 3.960 0.000 0.000 0.277 76 G HA3 0.566 4.526 3.960 0.000 0.000 0.277 76 G C -0.072 175.013 174.900 0.309 0.000 1.346 76 G CA -0.347 44.953 45.100 0.333 0.000 1.058 76 G HN 0.125 nan 8.290 nan 0.000 0.535 77 G N -1.601 107.296 108.800 0.161 0.000 2.667 77 G HA2 0.634 4.594 3.960 0.000 0.000 0.250 77 G HA3 0.634 4.594 3.960 0.000 0.000 0.250 77 G C -0.190 174.672 174.900 -0.063 0.000 1.212 77 G CA 0.706 45.827 45.100 0.035 0.000 0.874 77 G HN 1.422 nan 8.290 nan 0.000 0.561 78 A N 0.630 123.329 122.820 -0.201 0.000 2.606 78 A HA 0.802 5.122 4.320 0.000 0.000 0.293 78 A C -2.928 174.494 177.584 -0.269 0.000 1.082 78 A CA -1.237 50.522 52.037 -0.463 0.000 0.685 78 A CB 1.326 19.812 19.000 -0.855 0.000 1.284 78 A HN 0.517 nan 8.150 nan 0.000 0.408 79 P HA 0.193 nan 4.420 nan 0.000 0.265 79 P C 1.043 178.273 177.300 -0.117 0.000 1.193 79 P CA -0.171 62.865 63.100 -0.106 0.000 0.765 79 P CB 0.395 32.064 31.700 -0.052 0.000 0.823 80 L N 2.340 123.524 121.223 -0.065 0.000 2.064 80 L HA -0.316 4.024 4.340 0.000 0.000 0.216 80 L C 2.109 178.890 176.870 -0.147 0.000 1.077 80 L CA 2.232 57.028 54.840 -0.073 0.000 0.766 80 L CB -1.079 40.977 42.059 -0.005 0.000 0.890 80 L HN 0.453 nan 8.230 nan 0.000 0.435 81 A N -0.479 122.248 122.820 -0.156 0.000 2.119 81 A HA -0.071 4.249 4.320 0.000 0.000 0.216 81 A C 1.365 178.875 177.584 -0.124 0.000 1.152 81 A CA 0.888 52.821 52.037 -0.174 0.000 0.708 81 A CB -0.066 18.842 19.000 -0.154 0.000 0.805 81 A HN 0.354 nan 8.150 nan 0.000 0.460 82 K N -1.014 119.314 120.400 -0.119 0.000 3.163 82 K HA 0.423 4.743 4.320 0.000 0.000 0.186 82 K C 0.452 176.934 176.600 -0.197 0.000 1.111 82 K CA 0.233 56.452 56.287 -0.113 0.000 0.918 82 K CB 0.406 32.880 32.500 -0.044 0.000 1.059 82 K HN 0.432 nan 8.250 nan 0.000 0.558 83 G N -0.015 108.699 108.800 -0.143 0.000 2.218 83 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 83 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 83 G C 0.879 175.723 174.900 -0.093 0.000 0.994 83 G CA -0.051 44.959 45.100 -0.151 0.000 0.637 83 G HN 0.534 nan 8.290 nan 0.000 0.505 84 G N 0.692 109.424 108.800 -0.114 0.000 2.396 84 G HA2 0.164 4.124 3.960 0.000 0.000 0.214 84 G HA3 0.164 4.124 3.960 0.000 0.000 0.214 84 G C 1.822 176.705 174.900 -0.028 0.000 1.166 84 G CA 1.139 46.190 45.100 -0.083 0.000 0.793 84 G HN 0.548 nan 8.290 nan 0.000 0.533 85 L N -1.071 120.145 121.223 -0.012 0.000 2.042 85 L HA -0.070 4.270 4.340 0.000 0.000 0.210 85 L C 2.601 179.478 176.870 0.012 0.000 1.076 85 L CA 1.318 56.163 54.840 0.008 0.000 0.749 85 L CB -0.364 41.686 42.059 -0.016 0.000 0.893 85 L HN 0.471 nan 8.230 nan 0.000 0.432 86 W N 1.020 122.232 121.300 -0.147 0.000 2.338 86 W HA -0.244 4.416 4.660 0.000 0.000 0.304 86 W C 2.594 178.990 176.519 -0.205 0.000 1.212 86 W CA 1.611 58.847 57.345 -0.182 0.000 1.264 86 W CB -0.045 29.240 29.460 -0.292 0.000 1.142 86 W HN 0.130 nan 8.180 nan 0.000 0.512 87 Q N -0.091 119.731 119.800 0.036 0.000 2.079 87 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 87 Q C 2.211 178.014 176.000 -0.327 0.000 0.974 87 Q CA 2.045 57.713 55.803 -0.225 0.000 0.840 87 Q CB -0.434 28.173 28.738 -0.219 0.000 0.898 87 Q HN 0.407 nan 8.270 nan 0.000 0.430 88 I N 0.539 120.986 120.570 -0.204 0.000 2.202 88 I HA -0.265 3.905 4.170 0.000 0.000 0.242 88 I C 2.197 178.173 176.117 -0.234 0.000 1.091 88 I CA 1.072 62.265 61.300 -0.178 0.000 1.368 88 I CB -0.274 37.672 38.000 -0.090 0.000 1.058 88 I HN 0.198 nan 8.210 nan 0.000 0.410 89 I N 0.421 120.844 120.570 -0.246 0.000 2.208 89 I HA -0.286 3.884 4.170 0.000 0.000 0.245 89 I C 2.550 178.418 176.117 -0.414 0.000 1.097 89 I CA 1.548 62.676 61.300 -0.287 0.000 1.363 89 I CB -0.677 37.194 38.000 -0.214 0.000 1.051 89 I HN 0.240 nan 8.210 nan 0.000 0.413 90 T N 1.191 115.420 114.554 -0.541 0.000 2.759 90 T HA -0.137 4.213 4.350 0.000 0.000 0.269 90 T C 1.888 176.326 174.700 -0.438 0.000 1.042 90 T CA 1.343 63.099 62.100 -0.573 0.000 1.140 90 T CB -0.218 68.082 68.868 -0.948 0.000 0.864 90 T HN 0.254 nan 8.240 nan 0.000 0.455 91 I N 0.404 120.738 120.570 -0.393 0.000 2.202 91 I HA -0.180 3.990 4.170 0.000 0.000 0.242 91 I C 2.650 178.522 176.117 -0.408 0.000 1.091 91 I CA 0.849 61.953 61.300 -0.325 0.000 1.368 91 I CB -0.383 37.484 38.000 -0.223 0.000 1.058 91 I HN 0.325 nan 8.210 nan 0.000 0.410 92 C N 0.723 119.804 119.300 -0.366 0.000 2.413 92 C HA -0.164 4.296 4.460 0.000 0.000 0.276 92 C C 3.195 177.815 174.990 -0.618 0.000 1.248 92 C CA 0.917 59.706 59.018 -0.382 0.000 1.742 92 C CB -1.288 26.302 27.740 -0.250 0.000 2.017 92 C HN 0.607 nan 8.230 nan 0.000 0.481 93 A N 0.158 122.574 122.820 -0.673 0.000 1.883 93 A HA -0.219 4.101 4.320 0.000 0.000 0.217 93 A C 2.203 178.987 177.584 -1.334 0.000 1.186 93 A CA 2.660 54.059 52.037 -1.064 0.000 0.624 93 A CB -1.272 17.133 19.000 -0.992 0.000 0.822 93 A HN 0.551 nan 8.150 nan 0.000 0.444 94 T N -0.356 113.721 114.554 -0.795 0.000 2.759 94 T HA -0.054 4.296 4.350 0.000 0.000 0.269 94 T C 1.889 176.251 174.700 -0.563 0.000 1.042 94 T CA 1.509 63.299 62.100 -0.517 0.000 1.140 94 T CB -0.546 68.167 68.868 -0.257 0.000 0.864 94 T HN 0.617 nan 8.240 nan 0.000 0.455 95 G N 0.796 109.078 108.800 -0.863 0.000 2.408 95 G HA2 0.004 3.964 3.960 0.000 0.000 0.217 95 G HA3 0.004 3.964 3.960 0.000 0.000 0.217 95 G C 1.783 176.177 174.900 -0.843 0.000 1.150 95 G CA 0.800 45.108 45.100 -1.320 0.000 0.776 95 G HN 0.569 nan 8.290 nan 0.000 0.542 96 A N 0.280 122.699 122.820 -0.669 0.000 1.969 96 A HA 0.215 4.535 4.320 0.000 0.000 0.218 96 A C 2.090 179.726 177.584 0.086 0.000 1.169 96 A CA 1.146 53.074 52.037 -0.182 0.000 0.635 96 A CB -0.371 18.477 19.000 -0.254 0.000 0.810 96 A HN 0.247 nan 8.150 nan 0.000 0.445 97 F N -0.240 119.652 119.950 -0.097 0.000 2.149 97 F HA -0.032 4.495 4.527 -0.000 0.000 0.294 97 F C 2.480 178.363 175.800 0.138 0.000 1.095 97 F CA 0.544 58.563 58.000 0.031 0.000 1.276 97 F CB -1.242 37.671 39.000 -0.144 0.000 1.023 97 F HN 0.009 nan 8.300 nan 0.000 0.480 98 V N -0.581 119.446 119.914 0.188 0.000 2.407 98 V HA -0.252 3.868 4.120 0.000 0.000 0.248 98 V C 2.354 178.545 176.094 0.162 0.000 1.055 98 V CA 2.010 64.383 62.300 0.122 0.000 1.049 98 V CB -1.045 30.797 31.823 0.031 0.000 0.662 98 V HN 0.284 nan 8.190 nan 0.000 0.455 99 S N -1.315 114.518 115.700 0.222 0.000 2.368 99 S HA -0.214 4.256 4.470 0.000 0.000 0.225 99 S C 1.627 176.402 174.600 0.293 0.000 1.030 99 S CA 1.451 59.833 58.200 0.303 0.000 0.999 99 S CB -0.417 63.030 63.200 0.412 0.000 0.844 99 S HN 0.779 nan 8.310 nan 0.000 0.459 100 W N 2.435 123.844 121.300 0.182 0.000 2.338 100 W HA -0.192 4.469 4.660 0.000 0.000 0.304 100 W C 2.440 179.051 176.519 0.153 0.000 1.212 100 W CA 1.458 58.904 57.345 0.168 0.000 1.264 100 W CB -0.515 29.064 29.460 0.198 0.000 1.142 100 W HN 0.351 nan 8.180 nan 0.000 0.512 101 A N 0.374 123.482 122.820 0.480 0.000 1.902 101 A HA -0.201 4.119 4.320 0.000 0.000 0.217 101 A C 1.857 179.472 177.584 0.052 0.000 1.181 101 A CA 1.585 53.835 52.037 0.355 0.000 0.623 101 A CB -1.102 18.120 19.000 0.370 0.000 0.818 101 A HN 0.229 nan 8.150 nan 0.000 0.443 102 L N -0.355 120.789 121.223 -0.132 0.000 2.131 102 L HA -0.059 4.281 4.340 0.000 0.000 0.210 102 L C 2.468 179.103 176.870 -0.391 0.000 1.092 102 L CA 1.898 56.447 54.840 -0.484 0.000 0.759 102 L CB -1.004 40.316 42.059 -1.232 0.000 0.903 102 L HN 0.501 nan 8.230 nan 0.000 0.435 103 R N -0.292 120.094 120.500 -0.191 0.000 2.115 103 R HA -0.134 4.206 4.340 0.000 0.000 0.230 103 R C 2.020 178.283 176.300 -0.061 0.000 1.111 103 R CA 1.168 57.258 56.100 -0.018 0.000 0.976 103 R CB 0.051 30.317 30.300 -0.056 0.000 0.870 103 R HN 0.440 nan 8.270 nan 0.000 0.445 104 E N -0.327 119.799 120.200 -0.122 0.000 2.150 104 E HA -0.130 4.220 4.350 0.000 0.000 0.193 104 E C 1.921 178.536 176.600 0.026 0.000 0.985 104 E CA 1.153 57.506 56.400 -0.079 0.000 0.814 104 E CB 0.178 29.849 29.700 -0.049 0.000 0.752 104 E HN 0.165 nan 8.360 nan 0.000 0.466 105 V N 1.652 121.590 119.914 0.040 0.000 2.358 105 V HA -0.241 3.879 4.120 0.000 0.000 0.246 105 V C 2.060 178.234 176.094 0.133 0.000 1.047 105 V CA 1.760 64.130 62.300 0.116 0.000 1.035 105 V CB -0.393 31.427 31.823 -0.005 0.000 0.658 105 V HN 0.231 nan 8.190 nan 0.000 0.452 106 E N -0.125 120.124 120.200 0.081 0.000 2.110 106 E HA -0.186 4.164 4.350 0.000 0.000 0.193 106 E C 2.174 178.759 176.600 -0.024 0.000 0.988 106 E CA 1.416 57.875 56.400 0.097 0.000 0.804 106 E CB -0.176 29.651 29.700 0.212 0.000 0.745 106 E HN 0.565 nan 8.360 nan 0.000 0.458 107 I N 0.583 121.107 120.570 -0.076 0.000 2.394 107 I HA -0.276 3.894 4.170 0.000 0.000 0.251 107 I C 2.399 178.466 176.117 -0.083 0.000 1.136 107 I CA 0.445 61.637 61.300 -0.179 0.000 1.425 107 I CB -0.242 37.676 38.000 -0.137 0.000 1.079 107 I HN 0.234 nan 8.210 nan 0.000 0.425 108 C N 0.825 120.124 119.300 -0.002 0.000 2.429 108 C HA -0.112 4.348 4.460 0.000 0.000 0.277 108 C C 2.931 177.901 174.990 -0.033 0.000 1.262 108 C CA 0.760 59.769 59.018 -0.015 0.000 1.733 108 C CB -1.085 26.693 27.740 0.062 0.000 2.010 108 C HN 0.426 nan 8.230 nan 0.000 0.483 109 R N 0.884 121.425 120.500 0.068 0.000 2.092 109 R HA -0.119 4.221 4.340 0.000 0.000 0.231 109 R C 2.241 178.558 176.300 0.029 0.000 1.119 109 R CA 1.017 57.163 56.100 0.076 0.000 0.970 109 R CB -0.444 29.943 30.300 0.144 0.000 0.864 109 R HN 0.573 nan 8.270 nan 0.000 0.440 110 K N 1.240 121.637 120.400 -0.005 0.000 2.057 110 K HA -0.061 4.259 4.320 0.000 0.000 0.206 110 K C 1.968 178.590 176.600 0.036 0.000 1.050 110 K CA 0.989 57.280 56.287 0.007 0.000 0.935 110 K CB 0.041 32.502 32.500 -0.065 0.000 0.715 110 K HN 0.110 nan 8.250 nan 0.000 0.439 111 L N -0.204 121.018 121.223 -0.001 0.000 2.478 111 L HA 0.068 4.408 4.340 0.000 0.000 0.223 111 L C 1.031 177.900 176.870 -0.001 0.000 1.140 111 L CA 0.588 55.430 54.840 0.002 0.000 0.842 111 L CB -0.050 41.969 42.059 -0.066 0.000 0.953 111 L HN 0.583 nan 8.230 nan 0.000 0.452 112 G N 1.489 110.275 108.800 -0.023 0.000 2.198 112 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 112 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 112 G C 0.278 175.124 174.900 -0.091 0.000 1.025 112 G CA 0.683 45.759 45.100 -0.041 0.000 0.769 112 G HN 0.497 nan 8.290 nan 0.000 0.507 113 I N -2.314 118.174 120.570 -0.138 0.000 3.062 113 I HA 0.903 5.073 4.170 0.000 0.000 0.316 113 I C 1.053 177.004 176.117 -0.277 0.000 1.041 113 I CA -0.940 60.267 61.300 -0.155 0.000 1.069 113 I CB 1.053 38.982 38.000 -0.118 0.000 1.300 113 I HN 0.159 nan 8.210 nan 0.000 0.518 114 G N 0.503 109.202 108.800 -0.168 0.000 2.636 114 G HA2 0.183 4.143 3.960 0.000 0.000 0.246 114 G HA3 0.183 4.143 3.960 0.000 0.000 0.246 114 G C -0.634 174.167 174.900 -0.166 0.000 1.216 114 G CA -0.319 44.703 45.100 -0.130 0.000 0.854 114 G HN 0.688 nan 8.290 nan 0.000 0.572 115 Y N -0.386 119.949 120.300 0.059 0.000 2.532 115 Y HA 0.161 4.711 4.550 -0.000 0.000 0.283 115 Y C 2.065 177.995 175.900 0.051 0.000 1.181 115 Y CA -0.183 57.937 58.100 0.033 0.000 1.256 115 Y CB -0.252 38.199 38.460 -0.015 0.000 1.112 115 Y HN 0.626 nan 8.280 nan 0.000 0.521 116 H N -0.580 118.568 119.070 0.130 0.000 2.387 116 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 116 H C 2.020 177.491 175.328 0.238 0.000 1.099 116 H CA 2.086 58.221 56.048 0.145 0.000 1.315 116 H CB -0.323 29.467 29.762 0.046 0.000 1.380 116 H HN 0.348 nan 8.280 nan 0.000 0.513 117 I N 0.214 120.968 120.570 0.306 0.000 2.113 117 I HA -0.166 4.004 4.170 0.000 0.000 0.238 117 I C -0.508 175.784 176.117 0.291 0.000 1.070 117 I CA 1.027 62.471 61.300 0.241 0.000 1.332 117 I CB -1.190 36.902 38.000 0.153 0.000 1.044 117 I HN 0.206 nan 8.210 nan 0.000 0.402 118 P HA -0.223 nan 4.420 nan 0.000 0.216 118 P C 1.731 179.239 177.300 0.346 0.000 1.150 118 P CA 1.526 64.817 63.100 0.319 0.000 0.843 118 P CB -0.129 31.723 31.700 0.255 0.000 0.787 119 F N 0.724 120.794 119.950 0.200 0.000 2.102 119 F HA -0.183 4.344 4.527 0.000 0.000 0.298 119 F C 2.189 178.146 175.800 0.262 0.000 1.105 119 F CA 1.711 59.826 58.000 0.190 0.000 1.239 119 F CB -0.875 38.196 39.000 0.119 0.000 0.991 119 F HN -0.136 nan 8.300 nan 0.000 0.474 120 A N -0.045 122.939 122.820 0.272 0.000 1.902 120 A HA -0.208 4.112 4.320 0.000 0.000 0.217 120 A C 2.125 179.835 177.584 0.209 0.000 1.181 120 A CA 1.482 53.589 52.037 0.116 0.000 0.623 120 A CB -1.597 17.494 19.000 0.151 0.000 0.818 120 A HN 0.522 nan 8.150 nan 0.000 0.443 121 F N 1.395 121.405 119.950 0.101 0.000 2.161 121 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 121 F C 2.457 178.308 175.800 0.085 0.000 1.089 121 F CA 0.719 58.775 58.000 0.093 0.000 1.282 121 F CB -0.767 38.307 39.000 0.123 0.000 1.010 121 F HN 0.257 nan 8.300 nan 0.000 0.485 122 A N -0.083 122.717 122.820 -0.035 0.000 1.986 122 A HA -0.235 4.085 4.320 0.000 0.000 0.220 122 A C 2.119 179.590 177.584 -0.189 0.000 1.171 122 A CA 1.862 53.773 52.037 -0.210 0.000 0.640 122 A CB -1.563 17.327 19.000 -0.183 0.000 0.811 122 A HN 0.389 nan 8.150 nan 0.000 0.451 123 F N 0.030 119.838 119.950 -0.238 0.000 2.171 123 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 123 F C 2.727 178.470 175.800 -0.096 0.000 1.090 123 F CA 0.736 58.650 58.000 -0.144 0.000 1.293 123 F CB -0.671 38.262 39.000 -0.112 0.000 1.013 123 F HN 0.273 nan 8.300 nan 0.000 0.486 124 A N 0.275 123.125 122.820 0.051 0.000 1.873 124 A HA -0.124 4.196 4.320 0.000 0.000 0.215 124 A C 2.287 179.804 177.584 -0.112 0.000 1.186 124 A CA 1.445 53.481 52.037 -0.003 0.000 0.616 124 A CB -1.066 17.955 19.000 0.035 0.000 0.823 124 A HN 0.342 nan 8.150 nan 0.000 0.442 125 I N -0.822 119.546 120.570 -0.336 0.000 2.264 125 I HA -0.266 3.904 4.170 0.000 0.000 0.248 125 I C 2.444 178.559 176.117 -0.003 0.000 1.111 125 I CA 1.281 62.438 61.300 -0.238 0.000 1.382 125 I CB -0.242 37.533 38.000 -0.375 0.000 1.060 125 I HN 0.361 nan 8.210 nan 0.000 0.418 126 L N 0.821 122.013 121.223 -0.051 0.000 2.046 126 L HA -0.157 4.183 4.340 0.000 0.000 0.208 126 L C 2.585 179.512 176.870 0.094 0.000 1.077 126 L CA 2.009 56.862 54.840 0.021 0.000 0.747 126 L CB -0.584 41.406 42.059 -0.116 0.000 0.896 126 L HN 0.187 nan 8.230 nan 0.000 0.432 127 A N -1.318 121.553 122.820 0.086 0.000 1.877 127 A HA -0.299 4.021 4.320 0.000 0.000 0.216 127 A C 2.280 179.959 177.584 0.159 0.000 1.186 127 A CA 1.832 53.941 52.037 0.120 0.000 0.620 127 A CB -1.222 17.856 19.000 0.130 0.000 0.822 127 A HN 0.607 nan 8.150 nan 0.000 0.443 128 Y N 0.049 120.387 120.300 0.063 0.000 2.128 128 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 128 Y C 1.908 177.876 175.900 0.113 0.000 1.154 128 Y CA 1.896 60.072 58.100 0.127 0.000 1.149 128 Y CB -0.417 38.112 38.460 0.115 0.000 0.976 128 Y HN 0.189 nan 8.280 nan 0.000 0.505 129 L N -0.032 121.155 121.223 -0.061 0.000 2.191 129 L HA -0.180 4.160 4.340 0.000 0.000 0.212 129 L C 2.400 179.049 176.870 -0.368 0.000 1.103 129 L CA 2.203 56.834 54.840 -0.348 0.000 0.769 129 L CB -1.326 40.535 42.059 -0.330 0.000 0.908 129 L HN 0.291 nan 8.230 nan 0.000 0.438 130 T N -0.796 113.783 114.554 0.041 0.000 2.777 130 T HA -0.126 4.224 4.350 0.000 0.000 0.266 130 T C 1.963 176.755 174.700 0.152 0.000 1.040 130 T CA 1.191 63.448 62.100 0.262 0.000 1.141 130 T CB -0.126 68.891 68.868 0.247 0.000 0.868 130 T HN 0.216 nan 8.240 nan 0.000 0.444 131 L N 1.129 122.416 121.223 0.107 0.000 2.072 131 L HA 0.014 4.355 4.340 0.000 0.000 0.205 131 L C 2.578 179.536 176.870 0.145 0.000 1.079 131 L CA 0.895 55.846 54.840 0.185 0.000 0.752 131 L CB -0.482 41.719 42.059 0.238 0.000 0.906 131 L HN 0.239 nan 8.230 nan 0.000 0.436 132 V N -3.955 115.925 119.914 -0.057 0.000 3.650 132 V HA 0.083 4.203 4.120 0.000 0.000 0.271 132 V C 1.394 177.546 176.094 0.096 0.000 1.281 132 V CA 0.487 62.770 62.300 -0.029 0.000 1.120 132 V CB 0.626 32.237 31.823 -0.353 0.000 0.856 132 V HN 0.329 nan 8.190 nan 0.000 0.443 133 L N -1.998 119.194 121.223 -0.052 0.000 2.678 133 L HA 0.523 4.863 4.340 0.000 0.000 0.187 133 L C 1.912 178.790 176.870 0.015 0.000 1.073 133 L CA 1.077 55.910 54.840 -0.013 0.000 0.883 133 L CB -0.413 41.449 42.059 -0.327 0.000 1.501 133 L HN 0.057 nan 8.230 nan 0.000 0.488 134 F N 1.104 121.107 119.950 0.088 0.000 2.075 134 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 134 F C 2.870 178.701 175.800 0.052 0.000 1.113 134 F CA 2.004 60.036 58.000 0.054 0.000 1.218 134 F CB -1.014 38.004 39.000 0.030 0.000 0.984 134 F HN 0.080 nan 8.300 nan 0.000 0.472 135 R N 0.090 120.751 120.500 0.268 0.000 2.073 135 R HA -0.129 4.211 4.340 0.000 0.000 0.234 135 R C -0.469 175.916 176.300 0.142 0.000 1.134 135 R CA 1.624 57.837 56.100 0.189 0.000 0.952 135 R CB -1.449 28.978 30.300 0.213 0.000 0.850 135 R HN 0.151 nan 8.270 nan 0.000 0.433 136 P HA -0.160 nan 4.420 nan 0.000 0.215 136 P C 1.313 178.586 177.300 -0.045 0.000 1.157 136 P CA 1.166 64.351 63.100 0.140 0.000 0.874 136 P CB 0.053 31.866 31.700 0.190 0.000 0.790 137 V N -1.181 118.671 119.914 -0.102 0.000 2.407 137 V HA -0.224 3.896 4.120 0.000 0.000 0.248 137 V C 2.266 178.323 176.094 -0.062 0.000 1.055 137 V CA 1.778 63.974 62.300 -0.174 0.000 1.049 137 V CB -0.998 30.782 31.823 -0.071 0.000 0.662 137 V HN 0.137 nan 8.190 nan 0.000 0.455 138 M N -1.574 118.033 119.600 0.012 0.000 2.557 138 M HA -0.024 4.456 4.480 0.000 0.000 0.259 138 M C 1.839 178.134 176.300 -0.010 0.000 1.086 138 M CA 1.416 56.725 55.300 0.014 0.000 1.096 138 M CB -0.092 32.534 32.600 0.043 0.000 1.424 138 M HN 0.299 nan 8.290 nan 0.000 0.488 139 M N -1.469 118.120 119.600 -0.018 0.000 2.414 139 M HA 0.188 4.668 4.480 0.000 0.000 0.251 139 M C 1.174 177.502 176.300 0.047 0.000 1.116 139 M CA 0.505 55.768 55.300 -0.061 0.000 1.056 139 M CB 0.739 33.175 32.600 -0.273 0.000 1.388 139 M HN 0.475 nan 8.290 nan 0.000 0.487 140 G N 1.137 109.946 108.800 0.015 0.000 2.176 140 G HA2 -0.119 3.841 3.960 0.000 0.000 0.232 140 G HA3 -0.119 3.841 3.960 0.000 0.000 0.232 140 G C -0.007 174.860 174.900 -0.055 0.000 0.986 140 G CA -0.002 45.087 45.100 -0.018 0.000 0.643 140 G HN 0.726 nan 8.290 nan 0.000 0.522 141 A N -1.526 121.279 122.820 -0.025 0.000 2.540 141 A HA 0.592 4.912 4.320 0.000 0.000 0.297 141 A C 0.149 177.643 177.584 -0.150 0.000 1.056 141 A CA 0.148 52.090 52.037 -0.158 0.000 0.700 141 A CB 0.072 18.977 19.000 -0.159 0.000 1.280 141 A HN 0.660 nan 8.150 nan 0.000 0.398 142 W N 1.765 123.038 121.300 -0.046 0.000 2.538 142 W HA 0.065 4.725 4.660 -0.000 0.000 0.254 142 W C 1.987 178.313 176.519 -0.323 0.000 1.249 142 W CA 0.926 58.184 57.345 -0.146 0.000 1.253 142 W CB 0.324 29.683 29.460 -0.168 0.000 1.130 142 W HN 0.917 nan 8.180 nan 0.000 0.618 143 G N -0.690 108.028 108.800 -0.138 0.000 2.535 143 G HA2 -0.267 3.694 3.960 0.000 0.000 0.218 143 G HA3 -0.267 3.694 3.960 0.000 0.000 0.218 143 G C 0.814 175.552 174.900 -0.269 0.000 1.122 143 G CA 0.518 45.449 45.100 -0.281 0.000 0.769 143 G HN 0.309 nan 8.290 nan 0.000 0.549 144 Y N 0.768 121.109 120.300 0.069 0.000 2.511 144 Y HA 0.499 5.049 4.550 0.000 0.000 0.279 144 Y C 1.972 178.051 175.900 0.298 0.000 1.157 144 Y CA -0.733 57.490 58.100 0.206 0.000 1.300 144 Y CB -0.174 38.397 38.460 0.184 0.000 1.052 144 Y HN 0.236 nan 8.280 nan 0.000 0.529 145 A N 0.671 123.583 122.820 0.153 0.000 2.327 145 A HA 0.415 4.735 4.320 0.000 0.000 0.255 145 A C -0.193 177.179 177.584 -0.354 0.000 1.099 145 A CA -0.517 51.501 52.037 -0.030 0.000 0.801 145 A CB -0.335 18.601 19.000 -0.107 0.000 1.062 145 A HN 0.264 nan 8.150 nan 0.000 0.496 146 F N -0.362 119.117 119.950 -0.785 0.000 2.375 146 F HA 0.676 5.203 4.527 -0.000 0.000 0.333 146 F C -2.383 173.134 175.800 -0.472 0.000 1.104 146 F CA -3.373 53.985 58.000 -1.070 0.000 1.149 146 F CB 0.127 38.356 39.000 -1.286 0.000 1.190 146 F HN 0.278 nan 8.300 nan 0.000 0.533 147 P HA 0.111 nan 4.420 nan 0.000 0.281 147 P C -1.579 175.645 177.300 -0.126 0.000 1.249 147 P CA -0.199 62.644 63.100 -0.428 0.000 0.810 147 P CB 0.727 31.998 31.700 -0.715 0.000 1.008 148 Y N 0.991 121.263 120.300 -0.048 0.000 2.595 148 Y HA 0.576 5.126 4.550 0.000 0.000 0.347 148 Y C 1.305 177.165 175.900 -0.067 0.000 1.025 148 Y CA -0.331 57.741 58.100 -0.046 0.000 1.295 148 Y CB 0.121 38.530 38.460 -0.084 0.000 1.147 148 Y HN 0.506 nan 8.280 nan 0.000 0.515 149 G N 1.695 110.560 108.800 0.108 0.000 2.755 149 G HA2 0.356 4.316 3.960 0.000 0.000 0.297 149 G HA3 0.356 4.316 3.960 0.000 0.000 0.297 149 G C 0.192 175.163 174.900 0.118 0.000 1.441 149 G CA -0.783 44.373 45.100 0.094 0.000 0.964 149 G HN 0.500 nan 8.290 nan 0.000 0.540 150 I N -0.425 120.194 120.570 0.081 0.000 2.208 150 I HA -0.166 4.004 4.170 0.000 0.000 0.245 150 I C 1.898 178.014 176.117 -0.002 0.000 1.097 150 I CA 1.769 63.059 61.300 -0.016 0.000 1.363 150 I CB 0.041 37.971 38.000 -0.118 0.000 1.051 150 I HN 0.639 nan 8.210 nan 0.000 0.413 151 W N -0.274 121.174 121.300 0.246 0.000 2.699 151 W HA -0.016 4.644 4.660 0.000 0.000 0.265 151 W C 2.847 179.486 176.519 0.199 0.000 1.210 151 W CA 0.880 58.342 57.345 0.194 0.000 1.414 151 W CB -0.807 28.732 29.460 0.131 0.000 1.043 151 W HN 0.041 nan 8.180 nan 0.000 0.599 152 T N -1.376 113.424 114.554 0.411 0.000 2.849 152 T HA -0.325 4.025 4.350 0.000 0.000 0.270 152 T C 1.649 176.543 174.700 0.323 0.000 1.066 152 T CA 1.857 64.145 62.100 0.313 0.000 1.130 152 T CB -0.789 68.186 68.868 0.180 0.000 0.864 152 T HN 0.388 nan 8.240 nan 0.000 0.481 153 H N 1.225 120.415 119.070 0.199 0.000 2.502 153 H HA 0.193 4.749 4.556 0.000 0.000 0.283 153 H C 1.997 177.497 175.328 0.286 0.000 1.015 153 H CA 0.552 56.752 56.048 0.254 0.000 1.298 153 H CB -0.586 29.325 29.762 0.248 0.000 1.411 153 H HN 0.383 nan 8.280 nan 0.000 0.556 154 L N 0.332 121.465 121.223 -0.149 0.000 2.240 154 L HA -0.055 4.285 4.340 0.000 0.000 0.211 154 L C 1.751 178.682 176.870 0.102 0.000 1.106 154 L CA 1.060 55.821 54.840 -0.132 0.000 0.793 154 L CB -0.255 41.756 42.059 -0.080 0.000 0.927 154 L HN 0.154 nan 8.230 nan 0.000 0.446 155 D N -0.522 120.000 120.400 0.203 0.000 2.117 155 D HA -0.220 4.420 4.640 0.000 0.000 0.198 155 D C 1.717 178.142 176.300 0.209 0.000 0.982 155 D CA 1.042 55.169 54.000 0.211 0.000 0.828 155 D CB -0.083 40.865 40.800 0.247 0.000 0.967 155 D HN 0.296 nan 8.370 nan 0.000 0.464 156 W N 0.918 122.283 121.300 0.108 0.000 2.333 156 W HA -0.247 4.413 4.660 0.000 0.000 0.316 156 W C 2.005 178.556 176.519 0.052 0.000 1.215 156 W CA 1.404 58.817 57.345 0.114 0.000 1.278 156 W CB -0.550 29.014 29.460 0.174 0.000 1.154 156 W HN -0.198 nan 8.180 nan 0.000 0.486 157 V N 0.229 120.247 119.914 0.173 0.000 2.231 157 V HA -0.389 3.731 4.120 0.000 0.000 0.248 157 V C 2.515 178.458 176.094 -0.253 0.000 1.054 157 V CA 2.351 64.590 62.300 -0.101 0.000 1.015 157 V CB -1.692 30.150 31.823 0.032 0.000 0.638 157 V HN 0.367 nan 8.190 nan 0.000 0.444 158 S N -0.128 115.522 115.700 -0.083 0.000 2.353 158 S HA -0.275 4.195 4.470 0.000 0.000 0.222 158 S C 1.826 176.434 174.600 0.014 0.000 1.035 158 S CA 2.505 60.699 58.200 -0.010 0.000 1.025 158 S CB -0.614 62.657 63.200 0.117 0.000 0.902 158 S HN 0.750 nan 8.310 nan 0.000 0.440 159 N N -0.444 118.242 118.700 -0.024 0.000 2.106 159 N HA -0.066 4.674 4.740 0.000 0.000 0.188 159 N C 1.757 177.179 175.510 -0.147 0.000 1.029 159 N CA 1.708 54.743 53.050 -0.024 0.000 0.848 159 N CB -0.304 38.171 38.487 -0.021 0.000 1.007 159 N HN 0.352 nan 8.380 nan 0.000 0.423 160 T N -0.169 114.143 114.554 -0.403 0.000 2.759 160 T HA -0.111 4.239 4.350 0.000 0.000 0.269 160 T C 1.922 176.430 174.700 -0.321 0.000 1.042 160 T CA 1.291 63.110 62.100 -0.468 0.000 1.140 160 T CB -0.665 67.562 68.868 -1.068 0.000 0.864 160 T HN 0.424 nan 8.240 nan 0.000 0.455 161 G N 0.137 108.644 108.800 -0.489 0.000 2.434 161 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 161 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 161 G C 1.136 175.937 174.900 -0.166 0.000 1.202 161 G CA 0.352 45.095 45.100 -0.596 0.000 0.788 161 G HN 0.463 nan 8.290 nan 0.000 0.539 162 Y N 1.600 121.881 120.300 -0.032 0.000 2.569 162 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 162 Y C 3.115 179.021 175.900 0.010 0.000 1.144 162 Y CA 1.134 59.251 58.100 0.027 0.000 1.321 162 Y CB -0.607 37.846 38.460 -0.012 0.000 0.982 162 Y HN 0.113 nan 8.280 nan 0.000 0.558 163 T N -1.221 113.368 114.554 0.058 0.000 2.929 163 T HA -0.189 4.161 4.350 0.000 0.000 0.271 163 T C 0.344 174.774 174.700 -0.449 0.000 1.085 163 T CA 1.372 63.335 62.100 -0.229 0.000 1.125 163 T CB -0.373 68.252 68.868 -0.406 0.000 0.874 163 T HN 0.406 nan 8.240 nan 0.000 0.494 164 Y N 0.257 120.683 120.300 0.210 0.000 2.716 164 Y HA 0.483 5.033 4.550 0.000 0.000 0.260 164 Y C 1.417 177.511 175.900 0.325 0.000 1.141 164 Y CA -0.419 57.846 58.100 0.276 0.000 1.168 164 Y CB 0.234 38.954 38.460 0.433 0.000 1.189 164 Y HN 0.276 nan 8.280 nan 0.000 0.549 165 G N 1.305 110.314 108.800 0.349 0.000 2.512 165 G HA2 -0.329 3.631 3.960 0.000 0.000 0.240 165 G HA3 -0.329 3.631 3.960 0.000 0.000 0.240 165 G C -0.625 174.493 174.900 0.364 0.000 1.246 165 G CA -0.471 44.827 45.100 0.330 0.000 0.919 165 G HN 0.340 nan 8.290 nan 0.000 0.577 166 N N 0.884 119.788 118.700 0.341 0.000 2.405 166 N HA 0.371 5.111 4.740 0.000 0.000 0.260 166 N C 0.942 176.638 175.510 0.310 0.000 1.152 166 N CA -0.298 52.914 53.050 0.270 0.000 0.948 166 N CB 0.136 38.847 38.487 0.374 0.000 1.111 166 N HN 0.472 nan 8.380 nan 0.000 0.485 167 F N 3.317 123.199 119.950 -0.114 0.000 2.408 167 F HA -0.100 4.428 4.527 0.000 0.000 0.300 167 F C 1.638 177.285 175.800 -0.255 0.000 1.090 167 F CA 1.169 59.057 58.000 -0.187 0.000 1.427 167 F CB -0.234 38.516 39.000 -0.417 0.000 1.070 167 F HN 0.752 nan 8.300 nan 0.000 0.549 168 H N -2.739 116.282 119.070 -0.081 0.000 2.460 168 H HA -0.246 4.310 4.556 0.000 0.000 0.297 168 H C 1.406 176.545 175.328 -0.315 0.000 1.103 168 H CA 1.476 57.419 56.048 -0.175 0.000 1.292 168 H CB -0.197 29.456 29.762 -0.182 0.000 1.376 168 H HN 0.289 nan 8.280 nan 0.000 0.531 169 Y N 0.301 120.611 120.300 0.016 0.000 2.583 169 Y HA -0.054 4.496 4.550 0.000 0.000 0.293 169 Y C 1.163 177.021 175.900 -0.069 0.000 1.157 169 Y CA -0.167 58.008 58.100 0.125 0.000 1.315 169 Y CB -0.032 38.638 38.460 0.351 0.000 1.021 169 Y HN 0.154 nan 8.280 nan 0.000 0.536 170 N N 2.772 121.055 118.700 -0.696 0.000 2.438 170 N HA -0.037 4.703 4.740 0.000 0.000 0.267 170 N C -1.664 173.322 175.510 -0.872 0.000 1.222 170 N CA -1.285 50.776 53.050 -1.649 0.000 0.930 170 N CB 1.061 38.260 38.487 -2.148 0.000 1.083 170 N HN 0.069 nan 8.380 nan 0.000 0.476 171 P HA -0.136 nan 4.420 nan 0.000 0.216 171 P C 0.723 177.786 177.300 -0.395 0.000 1.153 171 P CA 1.231 64.042 63.100 -0.482 0.000 0.848 171 P CB 0.122 31.352 31.700 -0.783 0.000 0.787 172 A N -0.707 121.825 122.820 -0.479 0.000 2.119 172 A HA -0.179 4.141 4.320 0.000 0.000 0.217 172 A C 2.310 179.805 177.584 -0.148 0.000 1.153 172 A CA 0.996 52.899 52.037 -0.224 0.000 0.692 172 A CB -1.726 17.181 19.000 -0.154 0.000 0.799 172 A HN 0.261 nan 8.150 nan 0.000 0.458 173 H N -0.742 118.101 119.070 -0.379 0.000 2.512 173 H HA 0.123 4.679 4.556 0.000 0.000 0.279 173 H C 1.749 176.941 175.328 -0.228 0.000 0.999 173 H CA 1.285 57.167 56.048 -0.277 0.000 1.283 173 H CB 0.033 29.523 29.762 -0.452 0.000 1.421 173 H HN 0.488 nan 8.280 nan 0.000 0.554 174 M N -0.192 119.292 119.600 -0.193 0.000 2.160 174 M HA -0.110 4.370 4.480 0.000 0.000 0.264 174 M C 2.230 178.358 176.300 -0.287 0.000 1.073 174 M CA 0.713 55.874 55.300 -0.231 0.000 1.142 174 M CB 0.061 32.556 32.600 -0.175 0.000 1.358 174 M HN 0.129 nan 8.290 nan 0.000 0.422 175 I N 1.040 121.432 120.570 -0.297 0.000 2.127 175 I HA -0.245 3.925 4.170 0.000 0.000 0.241 175 I C 2.792 178.749 176.117 -0.268 0.000 1.075 175 I CA 1.796 62.847 61.300 -0.415 0.000 1.334 175 I CB -1.835 35.758 38.000 -0.678 0.000 1.040 175 I HN 0.227 nan 8.210 nan 0.000 0.405 176 A N 1.309 124.078 122.820 -0.085 0.000 1.873 176 A HA -0.220 4.100 4.320 0.000 0.000 0.218 176 A C 2.410 180.046 177.584 0.087 0.000 1.193 176 A CA 1.923 54.047 52.037 0.144 0.000 0.629 176 A CB -0.988 18.102 19.000 0.150 0.000 0.826 176 A HN 0.420 nan 8.150 nan 0.000 0.447 177 I N -0.159 120.283 120.570 -0.213 0.000 2.264 177 I HA -0.244 3.926 4.170 0.000 0.000 0.248 177 I C 2.662 178.457 176.117 -0.537 0.000 1.111 177 I CA 1.457 62.482 61.300 -0.458 0.000 1.382 177 I CB -0.323 37.247 38.000 -0.716 0.000 1.060 177 I HN 0.257 nan 8.210 nan 0.000 0.418 178 S N 0.642 116.100 115.700 -0.405 0.000 2.368 178 S HA -0.154 4.316 4.470 0.000 0.000 0.225 178 S C 1.830 176.290 174.600 -0.233 0.000 1.030 178 S CA 1.450 59.446 58.200 -0.340 0.000 0.999 178 S CB -0.381 62.546 63.200 -0.455 0.000 0.844 178 S HN 0.264 nan 8.310 nan 0.000 0.459 179 F N 0.633 120.521 119.950 -0.103 0.000 2.186 179 F HA 0.056 4.583 4.527 0.000 0.000 0.299 179 F C 1.883 177.636 175.800 -0.079 0.000 1.090 179 F CA 0.435 58.379 58.000 -0.095 0.000 1.307 179 F CB -0.764 38.156 39.000 -0.134 0.000 1.019 179 F HN 0.124 nan 8.300 nan 0.000 0.489 180 F N -0.952 119.084 119.950 0.143 0.000 2.102 180 F HA -0.221 4.306 4.527 0.000 0.000 0.298 180 F C 2.335 178.294 175.800 0.264 0.000 1.105 180 F CA 1.251 59.336 58.000 0.142 0.000 1.239 180 F CB -0.911 38.114 39.000 0.042 0.000 0.991 180 F HN -0.133 nan 8.300 nan 0.000 0.474 181 F N 0.300 120.370 119.950 0.200 0.000 2.102 181 F HA -0.178 4.349 4.527 0.000 0.000 0.298 181 F C 2.628 178.468 175.800 0.067 0.000 1.105 181 F CA 1.597 59.655 58.000 0.097 0.000 1.239 181 F CB -1.842 37.175 39.000 0.028 0.000 0.991 181 F HN -0.089 nan 8.300 nan 0.000 0.474 182 T N -0.131 114.574 114.554 0.252 0.000 2.777 182 T HA -0.197 4.153 4.350 0.000 0.000 0.266 182 T C 2.027 176.808 174.700 0.134 0.000 1.040 182 T CA 1.344 63.530 62.100 0.143 0.000 1.141 182 T CB -0.480 68.436 68.868 0.081 0.000 0.868 182 T HN 0.268 nan 8.240 nan 0.000 0.444 183 N N 1.445 120.234 118.700 0.148 0.000 2.149 183 N HA -0.134 4.606 4.740 0.000 0.000 0.188 183 N C 2.064 177.639 175.510 0.109 0.000 1.019 183 N CA 1.519 54.632 53.050 0.105 0.000 0.857 183 N CB -0.202 38.325 38.487 0.068 0.000 0.997 183 N HN 0.399 nan 8.380 nan 0.000 0.426 184 A N 1.947 124.856 122.820 0.149 0.000 1.898 184 A HA -0.061 4.259 4.320 0.000 0.000 0.216 184 A C 2.433 180.072 177.584 0.092 0.000 1.181 184 A CA 0.714 52.826 52.037 0.125 0.000 0.620 184 A CB -0.804 18.281 19.000 0.141 0.000 0.819 184 A HN 0.407 nan 8.150 nan 0.000 0.442 185 L N -0.568 120.709 121.223 0.090 0.000 1.989 185 L HA -0.221 4.119 4.340 0.000 0.000 0.211 185 L C 2.888 179.812 176.870 0.089 0.000 1.071 185 L CA 1.711 56.598 54.840 0.078 0.000 0.749 185 L CB -0.487 41.617 42.059 0.075 0.000 0.890 185 L HN 0.423 nan 8.230 nan 0.000 0.431 186 A N -0.344 122.525 122.820 0.082 0.000 1.908 186 A HA -0.265 4.055 4.320 0.000 0.000 0.218 186 A C 2.131 179.757 177.584 0.070 0.000 1.181 186 A CA 1.914 53.990 52.037 0.064 0.000 0.627 186 A CB -0.812 18.209 19.000 0.034 0.000 0.818 186 A HN 0.484 nan 8.150 nan 0.000 0.445 187 L N -0.358 120.908 121.223 0.071 0.000 2.046 187 L HA -0.051 4.289 4.340 0.000 0.000 0.208 187 L C 2.715 179.644 176.870 0.099 0.000 1.077 187 L CA 2.090 56.980 54.840 0.083 0.000 0.747 187 L CB -0.658 41.446 42.059 0.076 0.000 0.896 187 L HN 0.347 nan 8.230 nan 0.000 0.432 188 A N -0.504 122.368 122.820 0.087 0.000 1.908 188 A HA -0.189 4.131 4.320 0.000 0.000 0.218 188 A C 2.250 179.890 177.584 0.094 0.000 1.181 188 A CA 2.099 54.183 52.037 0.077 0.000 0.627 188 A CB -0.889 18.151 19.000 0.068 0.000 0.818 188 A HN 0.500 nan 8.150 nan 0.000 0.445 189 L N -1.860 119.442 121.223 0.132 0.000 2.005 189 L HA -0.184 4.156 4.340 0.000 0.000 0.207 189 L C 2.688 179.649 176.870 0.153 0.000 1.072 189 L CA 1.847 56.804 54.840 0.195 0.000 0.744 189 L CB -0.808 41.418 42.059 0.278 0.000 0.895 189 L HN 0.627 nan 8.230 nan 0.000 0.433 190 H N 0.180 119.258 119.070 0.014 0.000 2.319 190 H HA -0.151 4.405 4.556 0.000 0.000 0.299 190 H C 2.058 177.380 175.328 -0.010 0.000 1.092 190 H CA 1.809 57.831 56.048 -0.043 0.000 1.302 190 H CB -0.367 29.323 29.762 -0.120 0.000 1.373 190 H HN 0.239 nan 8.280 nan 0.000 0.497 191 G N -0.383 108.380 108.800 -0.062 0.000 2.418 191 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 191 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 191 G C 1.895 176.734 174.900 -0.102 0.000 1.158 191 G CA 0.881 45.919 45.100 -0.103 0.000 0.771 191 G HN 0.622 nan 8.290 nan 0.000 0.545 192 A N 0.134 122.927 122.820 -0.045 0.000 1.930 192 A HA 0.162 4.482 4.320 0.000 0.000 0.217 192 A C 2.315 179.847 177.584 -0.087 0.000 1.175 192 A CA 1.469 53.477 52.037 -0.048 0.000 0.627 192 A CB -0.361 18.636 19.000 -0.005 0.000 0.815 192 A HN 0.364 nan 8.150 nan 0.000 0.443 193 L N -0.027 121.160 121.223 -0.060 0.000 1.976 193 L HA -0.119 4.221 4.340 0.000 0.000 0.209 193 L C 2.470 179.269 176.870 -0.118 0.000 1.071 193 L CA 2.053 56.858 54.840 -0.058 0.000 0.746 193 L CB -0.622 41.485 42.059 0.079 0.000 0.890 193 L HN 0.167 nan 8.230 nan 0.000 0.432 194 V N -0.255 119.550 119.914 -0.182 0.000 2.332 194 V HA -0.332 3.788 4.120 0.000 0.000 0.248 194 V C 2.554 178.575 176.094 -0.121 0.000 1.055 194 V CA 2.075 64.277 62.300 -0.164 0.000 1.038 194 V CB -0.643 31.030 31.823 -0.250 0.000 0.651 194 V HN 0.434 nan 8.190 nan 0.000 0.450 195 L N 0.725 121.876 121.223 -0.121 0.000 2.093 195 L HA -0.120 4.220 4.340 0.000 0.000 0.208 195 L C 2.627 179.438 176.870 -0.098 0.000 1.085 195 L CA 1.770 56.554 54.840 -0.092 0.000 0.755 195 L CB -0.647 41.366 42.059 -0.077 0.000 0.904 195 L HN 0.563 nan 8.230 nan 0.000 0.435 196 S N -0.460 115.165 115.700 -0.125 0.000 2.515 196 S HA -0.020 4.450 4.470 0.000 0.000 0.231 196 S C 1.844 176.360 174.600 -0.140 0.000 0.987 196 S CA 0.652 58.764 58.200 -0.147 0.000 0.936 196 S CB -0.045 63.021 63.200 -0.224 0.000 0.766 196 S HN 0.350 nan 8.310 nan 0.000 0.528 197 A N 1.292 124.040 122.820 -0.120 0.000 1.956 197 A HA 0.708 5.028 4.320 0.000 0.000 0.212 197 A C 2.327 179.851 177.584 -0.099 0.000 1.188 197 A CA 0.708 52.680 52.037 -0.109 0.000 0.675 197 A CB -0.983 17.974 19.000 -0.073 0.000 0.845 197 A HN 0.719 nan 8.150 nan 0.000 0.455 198 A N -0.272 122.499 122.820 -0.082 0.000 2.067 198 A HA 0.065 4.385 4.320 0.000 0.000 0.217 198 A C 0.739 178.284 177.584 -0.065 0.000 1.156 198 A CA 0.586 52.583 52.037 -0.067 0.000 0.683 198 A CB -0.117 18.850 19.000 -0.055 0.000 0.808 198 A HN 0.435 nan 8.150 nan 0.000 0.455 199 N N 1.013 119.670 118.700 -0.071 0.000 2.841 199 N HA 0.242 4.982 4.740 0.000 0.000 0.257 199 N C -2.982 172.484 175.510 -0.073 0.000 1.396 199 N CA -0.853 52.160 53.050 -0.063 0.000 0.823 199 N CB 1.413 39.867 38.487 -0.055 0.000 1.162 199 N HN 0.352 nan 8.380 nan 0.000 0.503 200 P HA 0.109 nan 4.420 nan 0.000 0.286 200 P C -0.002 177.260 177.300 -0.063 0.000 1.293 200 P CA -0.230 62.819 63.100 -0.084 0.000 0.770 200 P CB 1.313 32.954 31.700 -0.099 0.000 1.206 201 E N -0.025 120.141 120.200 -0.056 0.000 2.481 201 E HA -0.060 4.290 4.350 0.000 0.000 0.263 201 E C 0.062 176.641 176.600 -0.035 0.000 0.992 201 E CA 0.364 56.740 56.400 -0.040 0.000 0.938 201 E CB 0.084 29.766 29.700 -0.030 0.000 0.933 201 E HN 0.231 nan 8.360 nan 0.000 0.453 202 K N 1.543 121.926 120.400 -0.029 0.000 2.438 202 K HA -0.104 4.216 4.320 0.000 0.000 0.270 202 K C 1.021 177.608 176.600 -0.022 0.000 1.095 202 K CA 0.714 56.986 56.287 -0.024 0.000 1.174 202 K CB -0.283 32.206 32.500 -0.019 0.000 0.830 202 K HN 0.890 nan 8.250 nan 0.000 0.487 203 G N 2.079 110.865 108.800 -0.023 0.000 2.234 203 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 203 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 203 G C 0.281 175.167 174.900 -0.023 0.000 0.987 203 G CA 0.558 45.646 45.100 -0.020 0.000 0.625 203 G HN 0.578 nan 8.290 nan 0.000 0.532 204 K N 1.588 121.970 120.400 -0.029 0.000 2.120 204 K HA 0.465 4.785 4.320 0.000 0.000 0.245 204 K C 0.892 177.466 176.600 -0.044 0.000 1.024 204 K CA 0.022 56.288 56.287 -0.034 0.000 0.906 204 K CB 0.210 32.687 32.500 -0.039 0.000 1.051 204 K HN 0.533 nan 8.250 nan 0.000 0.491 205 E N 2.628 122.799 120.200 -0.049 0.000 2.301 205 E HA 0.081 4.431 4.350 0.000 0.000 0.275 205 E C -0.336 176.210 176.600 -0.089 0.000 1.030 205 E CA -0.633 55.733 56.400 -0.056 0.000 0.852 205 E CB 0.959 30.634 29.700 -0.041 0.000 1.060 205 E HN 0.490 nan 8.360 nan 0.000 0.401 206 M N 2.838 122.390 119.600 -0.080 0.000 2.301 206 M HA -0.087 4.393 4.480 0.000 0.000 0.404 206 M C -0.020 176.190 176.300 -0.150 0.000 1.497 206 M CA 0.560 55.802 55.300 -0.097 0.000 0.867 206 M CB 0.190 32.750 32.600 -0.066 0.000 2.037 206 M HN 0.525 nan 8.290 nan 0.000 0.496 207 R N 2.380 122.749 120.500 -0.218 0.000 2.840 207 R HA 0.346 4.686 4.340 0.000 0.000 0.282 207 R C 0.119 176.307 176.300 -0.187 0.000 1.133 207 R CA 0.496 56.360 56.100 -0.394 0.000 1.208 207 R CB 0.528 30.580 30.300 -0.413 0.000 1.160 207 R HN 0.792 nan 8.270 nan 0.000 0.576 208 T N -2.804 111.706 114.554 -0.074 0.000 2.926 208 T HA 0.422 4.772 4.350 0.000 0.000 0.289 208 T C -2.018 172.768 174.700 0.144 0.000 1.054 208 T CA -1.815 60.345 62.100 0.101 0.000 1.015 208 T CB 1.943 70.923 68.868 0.187 0.000 1.167 208 T HN 0.365 nan 8.240 nan 0.000 0.526 209 P HA -0.067 nan 4.420 nan 0.000 0.219 209 P C 0.412 177.772 177.300 0.101 0.000 1.146 209 P CA 1.184 64.334 63.100 0.084 0.000 0.808 209 P CB -0.064 31.669 31.700 0.054 0.000 0.779 210 D N -0.663 119.801 120.400 0.107 0.000 2.117 210 D HA -0.174 4.466 4.640 0.000 0.000 0.197 210 D C 1.904 178.230 176.300 0.043 0.000 0.987 210 D CA 1.294 55.323 54.000 0.049 0.000 0.829 210 D CB -1.067 39.736 40.800 0.005 0.000 0.961 210 D HN 0.345 nan 8.370 nan 0.000 0.460 211 H N 0.503 119.600 119.070 0.046 0.000 2.387 211 H HA 0.011 4.567 4.556 -0.000 0.000 0.299 211 H C 1.888 177.285 175.328 0.116 0.000 1.090 211 H CA 1.204 57.291 56.048 0.065 0.000 1.332 211 H CB -0.009 29.776 29.762 0.038 0.000 1.386 211 H HN 0.245 nan 8.280 nan 0.000 0.516 212 E N 0.191 120.530 120.200 0.232 0.000 2.051 212 E HA -0.177 4.173 4.350 0.000 0.000 0.192 212 E C 1.569 178.334 176.600 0.275 0.000 0.991 212 E CA 1.213 57.750 56.400 0.230 0.000 0.799 212 E CB 0.045 29.833 29.700 0.146 0.000 0.748 212 E HN 0.495 nan 8.360 nan 0.000 0.449 213 D N -0.117 120.380 120.400 0.161 0.000 2.144 213 D HA -0.095 4.545 4.640 0.000 0.000 0.200 213 D C 1.966 178.336 176.300 0.118 0.000 0.978 213 D CA 1.116 55.180 54.000 0.107 0.000 0.833 213 D CB -0.159 40.658 40.800 0.029 0.000 0.961 213 D HN 0.094 nan 8.370 nan 0.000 0.470 214 T N 0.620 115.237 114.554 0.105 0.000 2.674 214 T HA -0.159 4.191 4.350 0.000 0.000 0.265 214 T C 1.715 176.474 174.700 0.099 0.000 1.039 214 T CA 0.714 62.854 62.100 0.066 0.000 1.150 214 T CB -0.520 68.358 68.868 0.018 0.000 0.864 214 T HN 0.131 nan 8.240 nan 0.000 0.427 215 F N 0.984 120.961 119.950 0.044 0.000 2.120 215 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 215 F C 1.743 177.497 175.800 -0.077 0.000 1.095 215 F CA 1.267 59.264 58.000 -0.005 0.000 1.249 215 F CB -0.530 38.479 39.000 0.014 0.000 0.995 215 F HN 0.121 nan 8.300 nan 0.000 0.480 216 F N 0.464 120.359 119.950 -0.091 0.000 2.234 216 F HA 0.002 4.529 4.527 0.000 0.000 0.296 216 F C 2.497 178.188 175.800 -0.182 0.000 1.089 216 F CA 1.219 59.101 58.000 -0.196 0.000 1.343 216 F CB -0.372 38.613 39.000 -0.027 0.000 1.040 216 F HN -0.201 nan 8.300 nan 0.000 0.498 217 R N -0.127 120.388 120.500 0.024 0.000 2.090 217 R HA -0.127 4.213 4.340 0.000 0.000 0.228 217 R C 1.637 177.894 176.300 -0.070 0.000 1.110 217 R CA 1.423 57.523 56.100 0.000 0.000 0.973 217 R CB -0.502 29.802 30.300 0.006 0.000 0.869 217 R HN 0.200 nan 8.270 nan 0.000 0.440 218 D N 0.884 121.202 120.400 -0.137 0.000 2.097 218 D HA -0.153 4.487 4.640 0.000 0.000 0.195 218 D C 1.782 177.940 176.300 -0.235 0.000 0.989 218 D CA 0.916 54.817 54.000 -0.164 0.000 0.827 218 D CB -0.124 40.569 40.800 -0.179 0.000 0.966 218 D HN -0.004 nan 8.370 nan 0.000 0.456 219 L N 0.164 121.129 121.223 -0.429 0.000 1.988 219 L HA -0.103 4.237 4.340 0.000 0.000 0.207 219 L C 2.050 178.773 176.870 -0.245 0.000 1.071 219 L CA 1.532 56.094 54.840 -0.463 0.000 0.744 219 L CB -0.292 41.227 42.059 -0.900 0.000 0.893 219 L HN 0.120 nan 8.230 nan 0.000 0.433 220 V N -4.328 115.493 119.914 -0.155 0.000 3.528 220 V HA 0.565 4.685 4.120 0.000 0.000 0.294 220 V C 1.173 177.299 176.094 0.052 0.000 1.404 220 V CA 0.280 62.573 62.300 -0.012 0.000 1.065 220 V CB -0.188 31.688 31.823 0.088 0.000 0.904 220 V HN 0.592 nan 8.190 nan 0.000 0.435 221 G N -0.338 108.489 108.800 0.044 0.000 2.132 221 G HA2 -0.279 3.681 3.960 0.000 0.000 0.228 221 G HA3 -0.279 3.681 3.960 0.000 0.000 0.228 221 G C -0.412 174.609 174.900 0.201 0.000 1.000 221 G CA 0.533 45.683 45.100 0.083 0.000 0.693 221 G HN 1.468 nan 8.290 nan 0.000 0.515 222 Y N -0.689 119.647 120.300 0.060 0.000 2.638 222 Y HA 0.573 5.123 4.550 0.000 0.000 0.334 222 Y C -1.156 174.814 175.900 0.117 0.000 1.182 222 Y CA -0.488 57.653 58.100 0.069 0.000 1.102 222 Y CB 1.259 39.748 38.460 0.049 0.000 1.343 222 Y HN 0.689 nan 8.280 nan 0.000 0.463 223 S N 5.702 120.822 115.700 -0.968 0.000 2.677 223 S HA 0.417 4.887 4.470 0.000 0.000 0.283 223 S C 0.055 174.102 174.600 -0.922 0.000 1.159 223 S CA -0.625 57.191 58.200 -0.640 0.000 1.001 223 S CB 0.988 64.037 63.200 -0.252 0.000 1.032 223 S HN 0.843 nan 8.310 nan 0.000 0.487 224 I N 4.186 124.438 120.570 -0.530 0.000 2.928 224 I HA 0.248 4.418 4.170 0.000 0.000 0.266 224 I C 0.912 176.935 176.117 -0.157 0.000 1.234 224 I CA 1.415 62.577 61.300 -0.231 0.000 1.483 224 I CB -0.400 37.580 38.000 -0.034 0.000 1.097 224 I HN 1.005 nan 8.210 nan 0.000 0.455 225 G N -0.101 108.594 108.800 -0.176 0.000 2.699 225 G HA2 -0.273 3.687 3.960 0.000 0.000 0.686 225 G HA3 -0.273 3.687 3.960 0.000 0.000 0.686 225 G C 0.474 175.353 174.900 -0.033 0.000 1.301 225 G CA -0.092 44.958 45.100 -0.083 0.000 0.816 225 G HN 0.293 nan 8.290 nan 0.000 0.595 226 T N -1.284 113.283 114.554 0.023 0.000 2.821 226 T HA -0.015 4.335 4.350 0.000 0.000 0.267 226 T C 2.455 177.257 174.700 0.171 0.000 1.046 226 T CA 2.207 64.371 62.100 0.107 0.000 1.139 226 T CB -0.069 68.864 68.868 0.108 0.000 0.871 226 T HN 1.364 nan 8.240 nan 0.000 0.454 227 L N 1.741 123.013 121.223 0.081 0.000 2.162 227 L HA 0.441 4.781 4.340 0.000 0.000 0.205 227 L C 2.608 179.512 176.870 0.056 0.000 1.086 227 L CA 1.700 56.581 54.840 0.068 0.000 0.778 227 L CB -1.092 40.974 42.059 0.012 0.000 0.928 227 L HN 0.333 nan 8.230 nan 0.000 0.446 228 G N -0.158 108.653 108.800 0.018 0.000 2.422 228 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 228 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 228 G C 1.570 176.442 174.900 -0.047 0.000 1.146 228 G CA 0.907 46.005 45.100 -0.005 0.000 0.769 228 G HN 0.398 nan 8.290 nan 0.000 0.547 229 I N 0.626 121.134 120.570 -0.104 0.000 2.361 229 I HA -0.102 4.068 4.170 0.000 0.000 0.251 229 I C 2.346 178.239 176.117 -0.374 0.000 1.133 229 I CA 1.218 62.367 61.300 -0.252 0.000 1.413 229 I CB -0.352 37.444 38.000 -0.340 0.000 1.073 229 I HN 0.275 nan 8.210 nan 0.000 0.424 230 H N -0.403 118.544 119.070 -0.204 0.000 2.436 230 H HA 0.123 4.679 4.556 0.000 0.000 0.294 230 H C 2.252 177.503 175.328 -0.129 0.000 1.048 230 H CA 0.995 56.921 56.048 -0.203 0.000 1.353 230 H CB -0.060 29.596 29.762 -0.178 0.000 1.414 230 H HN 0.222 nan 8.280 nan 0.000 0.536 231 R N 0.013 120.517 120.500 0.006 0.000 2.075 231 R HA -0.089 4.251 4.340 0.000 0.000 0.232 231 R C 1.990 178.271 176.300 -0.032 0.000 1.126 231 R CA 1.015 57.110 56.100 -0.009 0.000 0.963 231 R CB -0.451 29.847 30.300 -0.003 0.000 0.858 231 R HN 0.215 nan 8.270 nan 0.000 0.435 232 L N 0.734 121.927 121.223 -0.049 0.000 1.994 232 L HA -0.056 4.284 4.340 0.000 0.000 0.208 232 L C 2.245 179.081 176.870 -0.056 0.000 1.071 232 L CA 2.212 57.025 54.840 -0.045 0.000 0.745 232 L CB -1.047 40.982 42.059 -0.050 0.000 0.892 232 L HN 0.184 nan 8.230 nan 0.000 0.431 233 G N -0.478 108.265 108.800 -0.095 0.000 2.446 233 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 233 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 233 G C 1.599 176.459 174.900 -0.065 0.000 1.168 233 G CA 1.029 46.078 45.100 -0.085 0.000 0.771 233 G HN 0.425 nan 8.290 nan 0.000 0.551 234 L N -0.066 121.123 121.223 -0.057 0.000 2.012 234 L HA 0.041 4.381 4.340 0.000 0.000 0.210 234 L C 2.593 179.402 176.870 -0.102 0.000 1.073 234 L CA 1.599 56.407 54.840 -0.053 0.000 0.748 234 L CB -0.564 41.486 42.059 -0.015 0.000 0.891 234 L HN 0.181 nan 8.230 nan 0.000 0.431 235 L N -1.139 120.027 121.223 -0.094 0.000 2.056 235 L HA -0.170 4.170 4.340 0.000 0.000 0.207 235 L C 2.354 179.115 176.870 -0.182 0.000 1.078 235 L CA 1.613 56.373 54.840 -0.133 0.000 0.749 235 L CB -0.429 41.582 42.059 -0.080 0.000 0.901 235 L HN 0.268 nan 8.230 nan 0.000 0.433 236 L N -1.938 119.223 121.223 -0.104 0.000 2.046 236 L HA -0.216 4.124 4.340 0.000 0.000 0.208 236 L C 2.529 179.292 176.870 -0.179 0.000 1.077 236 L CA 1.147 55.946 54.840 -0.067 0.000 0.747 236 L CB -0.606 41.489 42.059 0.060 0.000 0.896 236 L HN 0.210 nan 8.230 nan 0.000 0.432 237 S N 0.130 115.734 115.700 -0.161 0.000 2.344 237 S HA -0.133 4.337 4.470 0.000 0.000 0.217 237 S C 1.925 176.377 174.600 -0.247 0.000 1.033 237 S CA 1.224 59.310 58.200 -0.190 0.000 1.017 237 S CB -0.339 62.796 63.200 -0.108 0.000 0.941 237 S HN 0.278 nan 8.310 nan 0.000 0.430 238 L N 1.221 122.277 121.223 -0.279 0.000 2.129 238 L HA -0.130 4.210 4.340 0.000 0.000 0.212 238 L C 2.441 179.166 176.870 -0.241 0.000 1.087 238 L CA 1.035 55.643 54.840 -0.387 0.000 0.757 238 L CB -0.784 40.825 42.059 -0.750 0.000 0.896 238 L HN 0.284 nan 8.230 nan 0.000 0.434 239 S N -0.108 115.385 115.700 -0.345 0.000 2.387 239 S HA -0.063 4.407 4.470 0.000 0.000 0.226 239 S C 2.242 176.713 174.600 -0.215 0.000 1.026 239 S CA 1.000 58.953 58.200 -0.410 0.000 0.972 239 S CB -0.119 62.430 63.200 -1.086 0.000 0.814 239 S HN 0.497 nan 8.310 nan 0.000 0.477 240 A N 1.147 123.776 122.820 -0.319 0.000 1.877 240 A HA -0.056 4.264 4.320 0.000 0.000 0.216 240 A C 2.308 179.845 177.584 -0.079 0.000 1.186 240 A CA 1.545 53.396 52.037 -0.309 0.000 0.620 240 A CB -0.929 17.383 19.000 -1.146 0.000 0.822 240 A HN 0.341 nan 8.150 nan 0.000 0.443 241 V N -1.295 118.588 119.914 -0.053 0.000 2.515 241 V HA -0.183 3.937 4.120 0.000 0.000 0.250 241 V C 2.234 178.430 176.094 0.171 0.000 1.058 241 V CA 1.856 64.248 62.300 0.153 0.000 1.064 241 V CB -0.820 31.108 31.823 0.176 0.000 0.675 241 V HN 0.643 nan 8.190 nan 0.000 0.461 242 F N 0.270 120.244 119.950 0.040 0.000 2.134 242 F HA -0.161 4.366 4.527 0.000 0.000 0.299 242 F C 1.881 177.575 175.800 -0.177 0.000 1.097 242 F CA 1.691 59.651 58.000 -0.067 0.000 1.264 242 F CB -0.288 38.612 39.000 -0.168 0.000 1.001 242 F HN 0.173 nan 8.300 nan 0.000 0.479 243 F N -0.124 119.834 119.950 0.012 0.000 2.558 243 F HA -0.037 4.490 4.527 0.000 0.000 0.298 243 F C 2.487 178.253 175.800 -0.056 0.000 1.119 243 F CA 0.968 58.938 58.000 -0.050 0.000 1.451 243 F CB -0.804 38.279 39.000 0.138 0.000 1.091 243 F HN -0.099 nan 8.300 nan 0.000 0.563 244 S N 0.091 115.891 115.700 0.167 0.000 2.335 244 S HA -0.127 4.343 4.470 0.000 0.000 0.217 244 S C 2.460 177.107 174.600 0.079 0.000 1.032 244 S CA 1.050 59.353 58.200 0.173 0.000 0.985 244 S CB -0.779 62.576 63.200 0.258 0.000 0.896 244 S HN 0.331 nan 8.310 nan 0.000 0.445 245 A N 1.939 124.760 122.820 0.002 0.000 1.948 245 A HA -0.097 4.223 4.320 0.000 0.000 0.220 245 A C 2.087 179.610 177.584 -0.102 0.000 1.177 245 A CA 1.290 53.307 52.037 -0.033 0.000 0.636 245 A CB -0.779 18.168 19.000 -0.089 0.000 0.815 245 A HN 0.443 nan 8.150 nan 0.000 0.449 246 L N 0.639 121.706 121.223 -0.260 0.000 2.056 246 L HA -0.166 4.174 4.340 0.000 0.000 0.207 246 L C 2.718 179.531 176.870 -0.095 0.000 1.078 246 L CA 2.691 57.370 54.840 -0.268 0.000 0.749 246 L CB -1.253 40.511 42.059 -0.491 0.000 0.901 246 L HN 0.735 nan 8.230 nan 0.000 0.433 247 C N -0.659 118.620 119.300 -0.037 0.000 2.432 247 C HA -0.085 4.375 4.460 0.000 0.000 0.282 247 C C 2.569 177.589 174.990 0.050 0.000 1.388 247 C CA 0.038 59.022 59.018 -0.056 0.000 1.777 247 C CB -0.653 27.058 27.740 -0.047 0.000 1.882 247 C HN 0.514 nan 8.230 nan 0.000 0.520 248 M N 0.278 119.950 119.600 0.121 0.000 2.447 248 M HA 0.184 4.664 4.480 0.000 0.000 0.266 248 M C 2.052 178.444 176.300 0.154 0.000 1.120 248 M CA 0.840 56.256 55.300 0.194 0.000 1.166 248 M CB -1.097 31.637 32.600 0.223 0.000 1.349 248 M HN 0.438 nan 8.290 nan 0.000 0.463 249 I N 1.748 122.375 120.570 0.094 0.000 2.454 249 I HA -0.218 3.952 4.170 0.000 0.000 0.254 249 I C 1.987 178.156 176.117 0.086 0.000 1.156 249 I CA 1.195 62.542 61.300 0.079 0.000 1.433 249 I CB -0.227 37.779 38.000 0.010 0.000 1.082 249 I HN 0.316 nan 8.210 nan 0.000 0.432 250 I N -3.734 116.896 120.570 0.099 0.000 3.603 250 I HA 0.135 4.305 4.170 0.000 0.000 0.297 250 I C 0.462 176.724 176.117 0.243 0.000 1.269 250 I CA 0.070 61.459 61.300 0.149 0.000 1.361 250 I CB -0.759 37.322 38.000 0.135 0.000 1.063 250 I HN -0.107 nan 8.210 nan 0.000 0.448 251 T N 2.676 117.375 114.554 0.242 0.000 2.729 251 T HA 0.480 4.830 4.350 0.000 0.000 0.296 251 T C 1.011 175.757 174.700 0.077 0.000 0.928 251 T CA 0.680 62.902 62.100 0.203 0.000 1.045 251 T CB 1.017 70.024 68.868 0.231 0.000 0.902 251 T HN 0.691 nan 8.240 nan 0.000 0.500 252 G N 3.004 111.867 108.800 0.106 0.000 2.175 252 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 252 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 252 G C 0.867 175.854 174.900 0.145 0.000 0.982 252 G CA 0.926 46.135 45.100 0.181 0.000 0.641 252 G HN 0.884 nan 8.290 nan 0.000 0.527 253 T N -1.389 113.264 114.554 0.165 0.000 3.397 253 T HA 0.393 4.743 4.350 0.000 0.000 0.233 253 T C 2.442 177.264 174.700 0.202 0.000 0.969 253 T CA 1.132 63.320 62.100 0.146 0.000 1.316 253 T CB -0.433 68.493 68.868 0.097 0.000 1.175 253 T HN 0.959 nan 8.240 nan 0.000 0.381 254 I N -3.231 117.442 120.570 0.170 0.000 3.603 254 I HA 0.422 4.592 4.170 0.000 0.000 0.297 254 I C 0.416 176.601 176.117 0.113 0.000 1.269 254 I CA -0.491 60.899 61.300 0.150 0.000 1.361 254 I CB 0.289 38.370 38.000 0.136 0.000 1.063 254 I HN 0.302 nan 8.210 nan 0.000 0.448 255 W N 2.812 124.029 121.300 -0.138 0.000 2.884 255 W HA 0.322 4.982 4.660 0.000 0.000 0.336 255 W C -1.564 174.752 176.519 -0.338 0.000 1.038 255 W CA -0.936 56.146 57.345 -0.439 0.000 1.247 255 W CB 1.969 31.053 29.460 -0.627 0.000 1.351 255 W HN 0.147 nan 8.180 nan 0.000 0.446 256 F N 1.576 121.159 119.950 -0.612 0.000 2.772 256 F HA 0.394 4.921 4.527 0.000 0.000 0.316 256 F C 0.191 175.791 175.800 -0.333 0.000 1.114 256 F CA -0.649 57.220 58.000 -0.219 0.000 1.191 256 F CB -0.295 38.639 39.000 -0.110 0.000 1.065 256 F HN -0.164 nan 8.300 nan 0.000 0.534 257 D N 0.413 120.197 120.400 -1.026 0.000 2.564 257 D HA 0.174 4.814 4.640 0.000 0.000 0.273 257 D C -0.019 176.251 176.300 -0.051 0.000 1.192 257 D CA -0.328 53.337 54.000 -0.558 0.000 1.080 257 D CB 0.561 40.851 40.800 -0.851 0.000 1.160 257 D HN 0.010 nan 8.370 nan 0.000 0.607 258 Q N -0.025 119.853 119.800 0.131 0.000 2.300 258 Q HA -0.034 4.306 4.340 0.000 0.000 0.280 258 Q C 0.733 177.064 176.000 0.552 0.000 1.033 258 Q CA 0.311 56.307 55.803 0.322 0.000 0.903 258 Q CB 0.644 29.519 28.738 0.228 0.000 1.195 258 Q HN 0.557 nan 8.270 nan 0.000 0.386 259 W N 1.990 123.635 121.300 0.575 0.000 2.425 259 W HA -0.138 4.522 4.660 0.000 0.000 0.277 259 W C 1.997 178.762 176.519 0.411 0.000 1.231 259 W CA 0.528 58.098 57.345 0.375 0.000 1.248 259 W CB 0.178 29.728 29.460 0.150 0.000 1.117 259 W HN 0.545 nan 8.180 nan 0.000 0.568 260 V N 0.543 120.739 119.914 0.469 0.000 2.490 260 V HA -0.255 3.865 4.120 0.000 0.000 0.250 260 V C 1.602 177.914 176.094 0.364 0.000 1.061 260 V CA 2.323 64.681 62.300 0.096 0.000 1.064 260 V CB -0.388 31.164 31.823 -0.451 0.000 0.670 260 V HN 0.027 nan 8.190 nan 0.000 0.461 261 D N -1.123 119.510 120.400 0.389 0.000 2.224 261 D HA -0.179 4.461 4.640 0.000 0.000 0.205 261 D C 1.609 178.174 176.300 0.442 0.000 0.965 261 D CA 1.253 55.477 54.000 0.372 0.000 0.852 261 D CB -0.289 40.712 40.800 0.334 0.000 0.947 261 D HN 0.797 nan 8.370 nan 0.000 0.494 262 W N 0.574 122.020 121.300 0.242 0.000 2.364 262 W HA -0.206 4.454 4.660 0.000 0.000 0.281 262 W C 1.080 177.614 176.519 0.024 0.000 1.219 262 W CA 0.886 58.127 57.345 -0.174 0.000 1.220 262 W CB -0.521 28.462 29.460 -0.795 0.000 1.127 262 W HN -0.033 nan 8.180 nan 0.000 0.556 263 W N 0.579 122.026 121.300 0.246 0.000 2.961 263 W HA 0.014 4.674 4.660 0.000 0.000 0.240 263 W C 2.166 178.598 176.519 -0.144 0.000 1.305 263 W CA 0.745 58.111 57.345 0.036 0.000 1.465 263 W CB -0.681 28.890 29.460 0.185 0.000 1.135 263 W HN 0.022 nan 8.180 nan 0.000 0.688 264 Q N 0.115 119.959 119.800 0.073 0.000 2.297 264 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 264 Q C 2.162 178.124 176.000 -0.062 0.000 0.962 264 Q CA 1.331 57.150 55.803 0.025 0.000 0.879 264 Q CB -0.689 28.092 28.738 0.072 0.000 0.947 264 Q HN 0.631 nan 8.270 nan 0.000 0.462 265 W N 0.023 121.217 121.300 -0.178 0.000 2.350 265 W HA -0.220 4.440 4.660 0.000 0.000 0.289 265 W C 1.324 177.810 176.519 -0.055 0.000 1.215 265 W CA 0.400 57.630 57.345 -0.191 0.000 1.236 265 W CB -1.001 28.223 29.460 -0.393 0.000 1.130 265 W HN 0.310 nan 8.180 nan 0.000 0.541 266 W N 2.125 122.652 121.300 -1.289 0.000 2.501 266 W HA -0.103 4.557 4.660 0.000 0.000 0.309 266 W C 2.162 178.441 176.519 -0.400 0.000 1.165 266 W CA 1.662 58.293 57.345 -1.190 0.000 1.381 266 W CB -0.714 27.964 29.460 -1.303 0.000 1.142 266 W HN -0.261 nan 8.180 nan 0.000 0.509 267 V N 1.863 121.659 119.914 -0.196 0.000 2.490 267 V HA -0.244 3.876 4.120 0.000 0.000 0.250 267 V C 1.487 177.516 176.094 -0.107 0.000 1.061 267 V CA 1.820 63.998 62.300 -0.203 0.000 1.064 267 V CB -0.807 30.974 31.823 -0.069 0.000 0.670 267 V HN 0.079 nan 8.190 nan 0.000 0.461 268 K N 0.252 120.594 120.400 -0.096 0.000 2.684 268 K HA 0.315 4.635 4.320 0.000 0.000 0.215 268 K C -0.197 176.314 176.600 -0.149 0.000 1.073 268 K CA -0.155 56.092 56.287 -0.068 0.000 1.197 268 K CB 0.057 32.538 32.500 -0.033 0.000 0.955 268 K HN 0.378 nan 8.250 nan 0.000 0.473 269 L N 1.427 122.468 121.223 -0.304 0.000 2.331 269 L HA 0.096 4.436 4.340 0.000 0.000 0.278 269 L C -1.479 174.958 176.870 -0.722 0.000 1.106 269 L CA -1.876 52.545 54.840 -0.699 0.000 0.824 269 L CB 0.735 41.892 42.059 -1.504 0.000 1.142 269 L HN -0.060 nan 8.230 nan 0.000 0.443 270 P HA -0.297 nan 4.420 nan 0.000 0.224 270 P C 1.004 178.270 177.300 -0.057 0.000 1.130 270 P CA 1.973 65.017 63.100 -0.093 0.000 0.976 270 P CB -0.167 31.613 31.700 0.134 0.000 0.781 271 W N -0.265 120.812 121.300 -0.371 0.000 2.274 271 W HA -0.194 4.466 4.660 -0.000 0.000 0.333 271 W C 2.238 178.635 176.519 -0.203 0.000 1.290 271 W CA 1.603 58.732 57.345 -0.359 0.000 1.208 271 W CB -2.852 26.259 29.460 -0.581 0.000 1.155 271 W HN 0.265 nan 8.180 nan 0.000 0.462 272 W N -0.158 121.125 121.300 -0.028 0.000 3.139 272 W HA 0.619 5.279 4.660 -0.000 0.000 0.260 272 W C 2.007 178.435 176.519 -0.153 0.000 1.312 272 W CA -0.008 57.276 57.345 -0.102 0.000 1.606 272 W CB -1.838 27.519 29.460 -0.171 0.000 1.118 272 W HN 0.011 nan 8.180 nan 0.000 0.675 273 A N 1.789 124.691 122.820 0.137 0.000 2.042 273 A HA -0.274 4.046 4.320 0.000 0.000 0.222 273 A C 1.880 179.495 177.584 0.050 0.000 1.167 273 A CA 2.171 54.252 52.037 0.072 0.000 0.649 273 A CB -0.636 18.345 19.000 -0.031 0.000 0.809 273 A HN 0.469 nan 8.150 nan 0.000 0.457 274 N N -1.349 117.385 118.700 0.056 0.000 2.273 274 N HA 0.138 4.878 4.740 0.000 0.000 0.192 274 N C -0.252 175.285 175.510 0.045 0.000 1.132 274 N CA -0.207 52.867 53.050 0.040 0.000 0.887 274 N CB 0.165 38.670 38.487 0.030 0.000 1.048 274 N HN 0.305 nan 8.380 nan 0.000 0.490 275 I N 2.977 123.588 120.570 0.069 0.000 2.919 275 I HA -0.041 4.129 4.170 0.000 0.000 0.303 275 I C -1.816 174.323 176.117 0.037 0.000 1.221 275 I CA -0.877 60.459 61.300 0.061 0.000 1.444 275 I CB -0.416 37.638 38.000 0.090 0.000 1.331 275 I HN -0.019 nan 8.210 nan 0.000 0.572 276 P HA 0.569 nan 4.420 nan 0.000 0.276 276 P C 0.001 177.306 177.300 0.010 0.000 1.252 276 P CA -0.133 62.976 63.100 0.015 0.000 0.802 276 P CB 0.899 32.608 31.700 0.014 0.000 1.035 277 G N -0.783 108.018 108.800 0.003 0.000 2.757 277 G HA2 0.394 4.354 3.960 0.000 0.000 0.638 277 G HA3 0.394 4.354 3.960 0.000 0.000 0.638 277 G C 0.027 174.919 174.900 -0.013 0.000 1.344 277 G CA 0.013 45.111 45.100 -0.003 0.000 0.855 277 G HN 1.096 nan 8.290 nan 0.000 0.537 278 G N -1.644 107.146 108.800 -0.017 0.000 2.584 278 G HA2 0.090 4.051 3.960 0.000 0.000 0.229 278 G HA3 0.090 4.051 3.960 0.000 0.000 0.229 278 G C 0.891 175.775 174.900 -0.028 0.000 1.320 278 G CA 0.413 45.495 45.100 -0.029 0.000 0.891 278 G HN 1.593 nan 8.290 nan 0.000 0.573 279 I N 0.881 121.428 120.570 -0.038 0.000 2.585 279 I HA 0.043 4.213 4.170 0.000 0.000 0.254 279 I C 1.442 177.543 176.117 -0.028 0.000 1.129 279 I CA 1.062 62.343 61.300 -0.031 0.000 1.455 279 I CB -0.788 37.191 38.000 -0.035 0.000 1.111 279 I HN 0.423 nan 8.210 nan 0.000 0.433 280 N N 1.890 120.567 118.700 -0.039 0.000 2.714 280 N HA 0.364 5.104 4.740 0.000 0.000 0.298 280 N C 0.358 175.852 175.510 -0.025 0.000 1.298 280 N CA 0.200 53.231 53.050 -0.032 0.000 1.007 280 N CB 1.160 39.620 38.487 -0.045 0.000 1.318 280 N HN 0.344 nan 8.380 nan 0.000 0.516 281 G N 0.000 108.790 108.800 -0.017 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 281 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925